diff --git a/.gitignore b/.gitignore index 0062803..c36ea02 100644 --- a/.gitignore +++ b/.gitignore @@ -1,115 +1,10 @@ .vscode bin/ build/ -include/ -lib/ -### C ### -# Prerequisites -*.d - -# Compiled Object files -*.o -*.ko -*.elf -*.obj -*.slo - -# Linker output -*.ilk -*.map -*.exp - -# Precompiled Headers -*.gch -*.pch - -# Libraries -*.dll -*.so -*.so.* -*.dylib -*.lib -*.a -*.la -*.lo -*.lai - -# Executables -*.exe -*.out # output files -*.app -*.i*86 -*.x86_64 -*.hex - -# Debug files -*.dSYM/ -*.su -*.idb -*.pdb - -# Kernel Module Compile Results -*.mod* -*.smod -*.cmd -.tmp_versions/ -modules.order -Module.symvers -Mkfile.old -dkms.conf - -### CUDA ### -*.i -*.ii -*.gpu -*.ptx -*.cubin -*.fatbin - -### Linux ### -*~ - -### VS Code ### -.vscode - -# temporary files which can be created if a process still has a handle open of a deleted file -.fuse_hidden* - -# KDE directory preferences -.directory - -# Linux trash folder which might appear on any partition or disk -.Trash-* - -# .nfs files are created when an open file is removed but is still being accessed -.nfs* - -### Windows ### -# Windows thumbnail cache files -Thumbs.db -ehthumbs.db -ehthumbs_vista.db - -# Folder config file -Desktop.ini .DS_Store -# Recycle Bin used on file shares -$RECYCLE.BIN/ - -# Windows Installer files -*.cab -*.msi -*.msm -*.msp - -# Windows shortcuts -*.lnk - -# End of https://www.gitignore.io/api/c,cuda,linux,windows - -# debris created in nwchem compilations -include_stamp -dependencies -# End of debris created in nwchem compilations +*.a +*.lo +*.o +*.so \ No newline at end of file diff --git a/LICENSE b/LICENSE deleted file mode 100644 index f288702..0000000 --- a/LICENSE +++ /dev/null @@ -1,674 +0,0 @@ - GNU GENERAL PUBLIC LICENSE - Version 3, 29 June 2007 - - Copyright (C) 2007 Free Software Foundation, Inc. - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. - - Preamble - - The GNU General Public License is a free, copyleft license for -software and other kinds of works. - - The licenses for most software and other practical works are designed -to take away your freedom to share and change the works. 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If not, see . - -Also add information on how to contact you by electronic and paper mail. - - If the program does terminal interaction, make it output a short -notice like this when it starts in an interactive mode: - - Copyright (C) - This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'. - This is free software, and you are welcome to redistribute it - under certain conditions; type `show c' for details. - -The hypothetical commands `show w' and `show c' should show the appropriate -parts of the General Public License. Of course, your program's commands -might be different; for a GUI interface, you would use an "about box". - - You should also get your employer (if you work as a programmer) or school, -if any, to sign a "copyright disclaimer" for the program, if necessary. -For more information on this, and how to apply and follow the GNU GPL, see -. - - The GNU General Public License does not permit incorporating your program -into proprietary programs. If your program is a subroutine library, you -may consider it more useful to permit linking proprietary applications with -the library. If this is what you want to do, use the GNU Lesser General -Public License instead of this License. But first, please read -. diff --git a/Makefile b/Makefile deleted file mode 100644 index b65cd60..0000000 --- a/Makefile +++ /dev/null @@ -1,40 +0,0 @@ -CC = gcc -CXX = g++ - -MPICC = mpicc -MPICXX = mpicxx - -NWCHEM_TOP = $(shell pwd) - -SRC = $(NWCHEM_TOP)/src -BIN = $(NWCHEM_TOP)/bin -BUILD = $(NWCHEM_TOP)/build - -LIB_DEFINES = -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" \ - -DCOMPILATION_DIR="'$(TOPDIR)'" \ - -DNWCHEM_BRANCH="'$(CODE_BRANCH)'" - -CFLAGS=-c -Wall -LDFLAGS= - -export - -TARGETS=nwchem - -#TARGETS := $(addprefix $(BIN)/, $(TARGETS)) - -.PHONY: all clean - -all: $(TARGETS) - -nwchem: - $(MAKE) -C $(SRC) - -clean: - rm $(BIN)/$(TARGETS) - rm $(BUILD)/*.o - -dist-clean: clean - rmdir $(BIN) - rmdir $(BUILD) - diff --git a/README.md b/README.md deleted file mode 100644 index 2f152cb..0000000 --- a/README.md +++ /dev/null @@ -1,2 +0,0 @@ -# nwchem_convert -Converting NWChem code from FORTRAN to C/C++ diff --git a/src/Makefile b/src/Makefile deleted file mode 100644 index 7628ae5..0000000 --- a/src/Makefile +++ /dev/null @@ -1,16 +0,0 @@ - -SOURCES= -LIBRARIES= - -libs: $(LIBRARY_PATH) - @mkdir -p $(LIB) - -$(BIN)/nwchem: $(BUILD)/nwchem.o libs - @mkdir -p $(@D) - $(MPICC) $(LDFLAGS) $^ -o $@ - -$(BUILD)/%.o: $(SRC)/%.c - @mkdir -p $(@D) - $(MPICC) $(CFLAGS) -I$(SRC) -c $< -o $@ - - diff --git a/src/basis/GNUmakefile b/src/basis/GNUmakefile new file mode 100644 index 0000000..b5fb2df --- /dev/null +++ b/src/basis/GNUmakefile @@ -0,0 +1,15 @@ + HEADERS = bas.h basP.h bas_staticP.h + OBJ = basis.o newbasis.o bas_input.o + LIBRARY = libbasis.a + LIB_TARGETS = testbasis testbasis.o + +include ../config/makefile.h +include ../config/makelib.h + +testbasis: testbasis.o $(LIBRARY) + $(FC) $(FFLAGS) -o $@ testbasis.o $(LIBS) + + +basis.o: basP.h geobasmapP.h basdeclsP.h +basP.h: bas_staticP.h + @touch basP.h \ No newline at end of file diff --git a/src/basis/bas.h b/src/basis/bas.h new file mode 100644 index 0000000..7bb6cfd --- /dev/null +++ b/src/basis/bas.h @@ -0,0 +1,38 @@ +#ifndef _BAS_H +#define _BAS_H + +#include + +#ifdef __cplusplus +extern "C" { +#endif + +void bas_input(FILE *rtdb); +void bas_input_body(int basis, bool osegment); +bool gbs_map_clear(int basisin); + + bool bas_create(); + bool bas_destroy(); + bool bas_check_handle(int basisin, char *msg); + bool bas_321g_load(); + bool bas_print(); + bool bas_rtdb_load(); + bool bas_rtdb_store(); + bool bas_high_angular(); + bool gbs_map_print(); + bool bas_continfo(); + bool bas_numcont(); + bool bas_numbf(); + bool bas_get_exponent(); + bool bas_get_coeff(); + bool bas_set_exponent(); + bool bas_set_coeff(); + bool bas_print_all(); + bool bas_version(); + void bas_add_ucnt(int, char *, int, int, int, double*, double*, int); + +#ifdef __cplusplus +} +#endif + +#endif // _BAS_H_ diff --git a/src/basis/basP.h b/src/basis/basP.h new file mode 100644 index 0000000..196d8dd --- /dev/null +++ b/src/basis/basP.h @@ -0,0 +1,194 @@ +#ifndef _BASP_H +#define _BASP_H + +/* + basis set object/api + Rick A. Kendall and Robert J. Harrison (March 1994) + + What is the minimum basis set informaton? + + What is a basis set? A basis set is a set of tags nominally + associated with an atomic center through a geometry specification + or geometry object. What needs to be stored is the basis set for + the unique tags ("atoms"). The concept of shell and general + contraction confuses the issue somewhat but in the limit of a + segmented basis set the "shell" concept is the same as the + "general contraction." The basis set object and its interaction + with the integral API is predicated upon this assumption. + + A pseudo input deck with the minimum information is as follows. + Basis Set: Name (as on the rtdb) + ntags (number of unique tags for which basis set + information is supplied) + nucont (total number of unique contractions in basis) + nprim_t (total number of primitives in basis) + ncoef_t (total number of coeffs in basis) + foreach tag (ntags of them) + tag (character string identifier of tag) + number_of_contractions on tag + nprim_c in contractions on tag + ncoeff in contractions on tag + first contraction of tag + last contraction of tag + foreach contraction (number_of_contractions of them) + itype, nprim, ngen, iexptr, icoeff, tag_cont_is_on + foreach nprim in a contraction + ex(1), coeff(1,...) (ngen contractions) + + The tag ("atomic") information pseudo-data structure is as follows: + Integer num_cont ! Number of contractions on tag + Integer nprim_tag ! Number of primitive exponents on tag + Integer ncoeff_tag ! Number of primitive coeffs on tag + Integer ifirst_cont ! first contraction on tag + Integer ilast_cont ! last contraction on tag + Integer itype(num_cont) ! type of contraction 0=s,1=p,2=d... + ! later -1=sp,-2=spd etc. + Integer nprim(num_cont) ! number of primitives in each cont. on tag + Integer ngen(num_cont) ! number of general conts in each cont. + ! 1= segmented basis, >1 general cont. + Integer iexpt(num_cont) ! pointer into linearized real*8 array for + ! first exponent + Integer icoeffpt(num_cont) ! pointer into linearized real*8 array for + ! first coefficient + Integer itag(num_cont) ! tag identifier for contraction + ! (redundant for just atomic info) + double exndcf[nprim_tag+ncoeff_tag] ! linearized real*8 array of + ! exponents and coefficients + + The basis set information is the number of tags and the above tag + information. + + unique information only!!!!!!! + + The basis set information pseudo-data structure is as follows: + char bs_name[256] ! (as "mo basis") + int num_tags ! number of tags in basis + int num_cont_total ! number of conts in basis + int num_prim_total ! number of prims in basis + int num_coeff_total ! number of coefs in basis + char tags[num_tags][16] ! character string of tags + int num_cont[num_tags] ! Num of conts on tag + int nprim_tag[num_tags] ! Num of prim exponents on tag + int ncoeff_tag[num_tags] ! Num of prim coeffs on tag + int itype[num_cont] ! type of contraction 0=s,1=p,2=d... + ! later -1=sp,-2=spd etc. + int nprim[num_cont] ! num of prims in each cont. on tag + int ngen[num_cont] ! num of general conts in each cont. + ! on each tag + ! 1= segmented basis, >1 general cont. + int iexpt[num_cont] ! pointer into linearized real*8 array + ! for first exponent of each cont. + ! on each tag + int icoeffpt[num_cont] ! pointer into linearized real*8 + ! array for first coefficient of + ! each cont. on each tag + int itag[num_cont] ! tag identifier for contraction + ! (redundant for just atomic info) + double exndcf[] ! linearized real*8 array of + ! exponents and coefficients + Note: exndcf does not carry the num_cont label because it is a + linearized real*8 array and the added dimensionality is + handled by proper evaluation of the pointer arrays + iexpt and icoeffpt. + + The above data structure is too cumbersome to efficiently store to + and read from the run-time-data-base (one call per array). The + integer and real*8 data needs to be linearized with appropriate + informaton accessable by pointers arrays. + + The more appropriate "basis" data structure is as follows: + char bs_name[256] ! as "mo basis" + char tags[num_tags][16] ! character string of tags + int infbs_head[4] ! header information + ! 1 = num_tags ! num of tags in basis + ! 2 = num_cont_total ! num of conts in basis + ! 3 = num_prim_total ! num of prims(ex) in basis + ! 4 = num_coeff_total ! num of coeffs in basis + int infbs_tags[5][num_tags] + ! 1 = num_cont ! Num of conts on tag + ! 2 = nprim_tag ! Num of prim exponents on tag + ! 3 = ncoeff_tag ! Num of prim coeffs on tag + ! 4 = first cont ! first contaction on tag + ! 5 = last cont ! last contaction on tag + int infbs_cont[6][num_cont] + ! 1 = itype ! type of contraction 0=s,1=p,2=d... + ! later -1=sp,-2=spd etc. + ! 2 = nprim ! num of prims in each cont. on tag + ! 3 = ngen ! num of general conts in each cont. + ! on each tag + ! 1= segmented basis, >1 general cont. + ! 4 = iexpt ! pointer into linearized real*8 array + ! for first exponent of each cont. + ! on each tag + ! 5 = icoeffpt ! pointer into linearized real*8 + ! array for first coefficient of + ! each cont. on each tag + ! 6 = itag ! cunique tag number + double exndcf[] ! linearized real*8 array of + ! exponents and coefficients + + The above data structure now must handle multiple basis sets. + The "multiple basis set" data structure is as follows: + char bs_name[nbasis][256] ! as "mo basis" + char tags[num_tags][nbasis][16] ! character string of tags + int infbs_head[4][nbasis] + ! 1 = num_tags ! num of tags in basis + ! 2 = num_cont_total ! num of conts in basis + ! 3 = num_prim_total ! num of prims(ex) in basis + ! 4 = num_coeff_total ! num of coeffs in basis + int infbs_tags[5][num_tags][nbasis] + ! 1 = num_cont_tag ! Num of conts on tag + ! 2 = nprim_tag ! Num of prim exponents on tag + ! 3 = ncoeff_tag ! Num of prim coeffs on tag + ! 4 = first cont ! first contraction on tag + ! 5 = last cont ! last contraction on tag + int infbs_cont[6][num_cont_total][nbasis] + ! 1 = itype ! type of contraction 0=s,1=p,2=d... + ! later -1=sp,-2=spd etc. + ! 2 = nprim ! num of prims in each cont. on tag + ! 3 = ngen ! num of general conts in each cont. + ! on each tag + ! 1= segmented basis, >1 general cont. + ! 4 = iexpt ! pointer into linearized real*8 array + ! for first exponent of each cont. + ! on each tag + ! 5 = icoeffpt ! pointer into linearized real*8 + ! array for first coefficient of + ! each cont. on each tag + ! 6 = tag number ! unique center lexical index + double exndcf[][nbasis] ! linearized real*8 array of + ! exponents and coefficients + + actual names are set to protect name space between the geom and + basis objects +*/ +#define BASIS_HANDLE_OFFSET ((0-565)) + +// static dimension information for common blocks +#include "bas_staticP.h" + +// leading dimensions of compressed arrays +#define ndbs_tags 5 +#define ndbs_ucont 6 +#define ndbs_head 4 + +// stored structures +char bs_name[nbasis_bsmx][256]; +char bs_tags[ntags_bsmx][nbasis_bsmx][16]; +double exndcf[mxbs_exndcf][nbasis_bsmx]; +int infbs_head[ndbs_head][nbasis_bsmx]; +int infbs_tags[ndbs_tags][ntags_bsmx][nbasis_bsmx]; +int infbs_cont[ndbs_ucont][nucont_bsmx][nbasis_bsmx]; + +// in-core structures +double bsversion; +char bs_trans[nbasis_bsmx]; +char bs_names_rtdb[nbasis_rtdb_mx][256]; +int len_bs_name[nbasis_bsmx]; +int len_bs_trans[nbasis_bsmx]; +int len_bs_rtdb[nbasis_rtdb_mx]; +int nbasis_rtdb; +int angular_bs[nbasis_bsmx]; +bool bsactive[nbasis_bsmx]; + +#endif // _BASP_H diff --git a/src/basis/bas_input.c b/src/basis/bas_input.c new file mode 100644 index 0000000..4892d93 --- /dev/null +++ b/src/basis/bas_input.c @@ -0,0 +1,273 @@ +#include +#include + +#include "rtdb.h" +#include "context.h" +#include "geom.h" +#include "bas.h" +#include "inp.h" + +void bas_input(FILE *rtdb) { + /* + basis [] [library ] [file ] \ + [spherical|cartesian] [segment] [print] + + tag library [file ] + tag + + ... + end basis + + parse the main directive + */ + + int nopt = 6; + char opts[6][10] = {"spherical", "cartesian", "segment", "library", "file", "print"}; + char test[255], name[255], filename[255], standard[255]; + bool status, ospherical, osegment, oprint; + int ind, basis; + for (int i = 0; i < nopt; i++) { + opts[i][9] = '\0'; + } + + // Check is a basis directive and read in name of the basis + inp_set_field(0); + status = inp_a(test); + if ((!status) || (!inp_compare(false, test, "basis"))) { + goto L10000; + } + + // Parse rest of basis directive line + name[0] = '\0'; + filename[0] = '\0'; + test[0] = '\0'; + standard[0] = '\0'; + ospherical = false; + osegment = false; + oprint = false; + +L10: + if (inp_a(test)) { + if (!inp_match(nopt, false, test, opts, ind)) { + // Not a recognized option ... the name of the basis or an error + if ((name[0] != '\0') || (inp_cur_field() != 2)) { + printf(" bas_input: basis name must be first option\n"); + goto L10000; + } + strcpy(name, test); + goto L10; + } + switch (ind) { + case 0: // spherical + ospherical = true; + goto L10; + case 1: // cartesian + ospherical = false; + goto L10; + case 2: // segment + osegment = true; + goto L10; + case 3: // library + if (!inp_a(standard)) { + goto L10000; + } + goto L10; + case 4: // file + if (!inp_a(filename)) { + goto L10000; + } + goto L10; + case 5: // print + oprint = true; + goto L10; + } + } + + // Now check reality against input + if (standard[0] != '\0') { + printf(" Standard basis %s\n", standard); + errquit("bas_input: standard basis set not yet", 0); + } + if (ospherical) { + errquit("bas_input: spherical harmonics not yet", 0); + } + + // Open a new basis set to receive the new data + if (name[0] == '\0') { + strcpy(name, "mo basis"); + } + if (!bas_create(basis, name)) { + errquit("bas_input: failed to create basis", 0); + } + + // Here will soon process reading standard basis sets + + // Now left with reading in from the input additional specifications + // for basis functions or standard sets on specific tags + bas_input_body(basis, osegment); + + // Now have processed the entire basis directive. Print out + // info if desired, write it to the data base, tidy up and go home + if (oprint) { + if (!bas_print(basis)) { + errquit("bas_input: print failed", 0); + } + } + + if (!bas_rtdb_store(rtdb, name, basis)) { + errquit("bas_input: failed to store basis", 0); + } + + if (!bas_destroy(basis)) { + errquit("bas_input: bas_destroy failed", 0); + } + + return; + +L10000: + printf(" basis [] [library ] \\\n"); + printf(" [file ] [spherical|cartesian] [segment]\n"); + errquit("bas_input: invalid format for basis directive", 0); +} + +void bas_input_body(int basis, bool osegment) { +/* + +c Read the body of a basis directive that describes the +c tags/exponents/contraction coefficients +c +c +c tag library [file ] +c tag +c +c ... +c end basis +*/ + char tag[16], cont_type[16]; + int nltypes = 7, nsptypes = 2, nopts = 2; + int cont_max = 20, prim_max = 20; + double expnt[20], coeff[20][20]; + char ltypes[7] = {'s', 'p', 'd', 'f', 'g', 'h', 'i'}; + char sptypes[2] = {'sp', 'l'}; + int spvalues[2] = {-1, -1}; + char opts[2][8] = {"library", "file"}; + int spvalues[2] = {-1, -1}; + int l_value, ngen, iprim, nprim, i, ind; + +// Input a new line +L10: + if (!inp_read()) { + errquit("bas_input_body: premature EOF", 0); + } + +// Start parsing current line +L20: + inp_set_field(0); + if (!inp_a(tag)) { + goto L10000; + } + + if (inp_compare(false, "end", tag)) { + goto L9000; // End of basis directive + } + + if (!inp_a(cont_type)) { + goto L10000; + } + + if (inp_match(nltypes, false, cont_type, ltypes, ind)) { + // The contraction is a simple shell + l_value = ind - 1; + } else if (inp_match(nsptypes, false, cont_type, sptypes, ind)) { + // The contraction is an sp-type shell + l_value = spvalues[ind]; + } else if (inp_match(nopts, false, cont_type, opts, ind)) { + /* + It is actually an option to input a standard basis + + Don't bother parsing this yet + */ + errquit("bas_input_body: no standard basis sets yet", 0); + goto L10; // Process the next input line + } else { + // Only god and the user knows what was intended + goto L10000; + } + + // Fall thru to here to read in a set of contraction coefficients + if (!inp_read()) { + goto L10000; + } + + ngen = inp_n_field() - 1; + if (ngen < 1) { + goto L10000; + } + if (ngen > cont_max) { + errquit("bas_input_body: too many contractions - increase cont_max", cont_max); + } + + for (iprim = 0; iprim < prim_max; iprim++) { + if (!inp_f(expnt[iprim])) { + // If cannot read the first field as an exponent then + // it is the end of this contraction + + goto L30; + } else { + if ((inp_n_field() - 1) != ngen) { + printf(" bas_input_body: no. of coefficients?\n"); + goto L10000; + } + for (i = 0; i < ngen; i++) { + if (!inp_f(coeff[iprim][i])) { + printf(" bas_input_body: failed reading coefficient\n"); + goto L10000; + } + } + if (!inp_read()) { + goto L10000; + } + } + } + errquit("bas_input_body: too many primitives in contraction", prim_max); + +L30: + nprim = iprim - 1; + if (nprim <= 0) { + errquit("bas_input_body: no primitives?", nprim); + } + + // Now have tag, contraction type, no. of contractions, no. of prims, + // exponents, coeffs. Shove this lot into the basis set. + // bas_add_ucnt -> adds a new general contraction on the specified tag. + // If the tag is not present it will also add that. + if (osegment) { + // Add contractions one-at-a-time to force segmentation + for (i = 0; i < ngen; i++) { + if (!bas_add_ucnt(basis, tag, l_value, 1, nprim, expnt, coeff[0][i], prim_max)) { + errquit("bas_input_body: bas_add_ucnt failed!!", 0); + } + } + } else { + // Add as a single general contraction + if (!bas_add_ucnt(basis, tag, l_value, ngen, nprim, expnt, coeff, prim_max)) { + errquit("bas_input_body: bas_add_ucnt failed!!", 0); + } + } + + // Have already read in the next line ... parse it + goto L20; + +// Have read in all of the basis set info. +L9000: + return; + +L10000: + printf(" basis directive body format is:\n"); + printf(" tag library [file ]\n"); + printf(" tag \n"); + printf(" \n"); + printf(" ... \n"); + printf(" end basis\n"); + errquit("bas_input_body: format error in the input", 0); +} diff --git a/src/basis/bas_staticP.h b/src/basis/bas_staticP.h new file mode 100644 index 0000000..39052a6 --- /dev/null +++ b/src/basis/bas_staticP.h @@ -0,0 +1,14 @@ +#ifndef _BAS_STATICP_H +#define _BAS_STATICP_H + +// Maximum parameter definitions for static "in-core" data structure +const int nbasis_bsmx = 5; +const int nbasis_rtdb_mx = 10 * nbasis_bsmx; +const int ntags_bsmx = 10; +const int nucont_bsmx = 150; +const int mxbs_exndcf = ((300 + 500) * ntags_bsmx); + +const int nat_mx = 1000; +const int ncont_mx = (nucont_bsmx * 4); + +#endif // _BAS_STATICP_H diff --git a/src/basis/basdeclsP.h b/src/basis/basdeclsP.h new file mode 100644 index 0000000..7527fe3 --- /dev/null +++ b/src/basis/basdeclsP.h @@ -0,0 +1,39 @@ +#ifndef _BASDECLSP_H +#define _BASDECLSP_H + +// declarations for substitution by cpp for compressed array count meanings +// only for capitalized versions + +// define HEAD_NTAGS 1 +// define HEAD_NCONT 2 +// define HEAD_NPRIM 3 +// define HEAD_NCOEF 4 +// define TAG_NCONT 1 +// define TAG_NPRIM 2 +// define TAG_NCOEF 3 +// define TAG_FCONT 4 +// define TAG_LCONT 5 +// define CONT_TYPE 1 +// define CONT_NPRIM 2 +// define CONT_NGEN 3 +// define CONT_IEXP 4 +// define CONT_ICFP 5 +// define CONT_TAG 6 + +#define HEAD_NTAGS 1 +#define HEAD_NCONT 2 +#define HEAD_NPRIM 3 +#define HEAD_NCOEF 4 +#define TAG_NCONT 1 +#define TAG_NPRIM 2 +#define TAG_NCOEF 3 +#define TAG_FCONT 4 +#define TAG_LCONT 5 +#define CONT_TYPE 1 +#define CONT_NPRIM 2 +#define CONT_NGEN 3 +#define CONT_IEXP 4 +#define CONT_ICFP 5 +#define CONT_TAG 6 + +#endif \ No newline at end of file diff --git a/src/basis/basis.c b/src/basis/basis.c new file mode 100644 index 0000000..e2fc025 --- /dev/null +++ b/src/basis/basis.c @@ -0,0 +1,1410 @@ +#include +#include +#include + +#include "inp.h" +#include "basP.h" +#include "geom.h" +#include "rtdb.h" +#include "geomP.h" +#include "context.h" +#include "basdeclsP.h" +#include "geobasmapP.h" + +/* + Block data structure to initialize the common block variables in the + internal basis set object data structures +*/ +int nbasis_rtdb = 0; +bool bsactive[nbasis_bsmx] = {false}; // Assuming nbasis_bsmx is a predefined constant +int angular_bs[nbasis_bsmx] = {-565}; // Assuming nbasis_bsmx is a predefined constant +double bsversion = 1.00; + +bool bas_version() { +/* + Routine that calclulates the size of the common block structures + used in the basis set object and the mapped representation object. + input none + output always true. +*/ + int cdata, idata, rdata; + int mapidata, total4, total8; + + // character data + cdata = 256 * 2 * nbasis_bsmx + 256 * nbasis_rtdb_mx; + cdata = cdata + 16 * ntags_bsmx * nbasis_bsmx; + + // real data + rdata = mxbs_exndcf * nbasis_bsmx + 1; + rdata = 8 * rdata; + + // integer data in basis set object common + idata = ndbs_head * nbasis_bsmx; + idata = idata + ndbs_tags * ntags_bsmx * nbasis_bsmx; + idata = idata + ndbs_ucont * nucont_bsmx * nbasis_bsmx; + idata = idata + nbasis_bsmx * 4 + 1; + idata = idata + nbasis_rtdb_mx; + idata = 4 * idata; + + // integer data in the mapped object. + mapidata = 4 * ncont_mx * nbasis_bsmx; + mapidata = mapidata + 3 * nat_mx * nbasis_bsmx; + mapidata = mapidata + 4 * nbasis_bsmx; + mapidata = 4 * mapidata; + + // total space + total4 = idata + mapidata; + total8 = 2 * total4 + rdata + cdata; + total4 = total4 + rdata + cdata; + + printf(" **** basis set version %f ****\n", bsversion); + printf(" character data in-core %d bytes\n", cdata); + printf(" real data in-core %d bytes\n", rdata); + printf(" integer*4 data in-core %d bytes\n", idata); + printf("or integer*8 data in-core %d bytes\n", (2 * idata)); + printf(" integer*4 mapping data in-core %d bytes\n", mapidata); + printf("or integer*8 mapping data in-core %d bytes\n", (2 * mapidata)); + printf(" total(4) = %d bytes\n", total4); + printf(" total(8) = %d bytes\n", total8); + + // convert to kilobytes + cdata = (cdata + 999) / 1000; + rdata = (rdata + 999) / 1000; + idata = (idata + 999) / 1000; + mapidata = (mapidata + 999) / 1000; + total4 = (total4 + 999) / 1000; + total8 = (total8 + 999) / 1000; + + printf(" **** basis set version %f ****\n", bsversion); + printf(" character data in-core %d Kbytes\n", cdata); + printf(" real data in-core %d Kbytes\n", rdata); + printf(" integer*4 data in-core %d Kbytes\n", idata); + printf("or integer*8 data in-core %d Kbytes\n", (2 * idata)); + printf(" integer*4 mapping data in-core %d Kbytes\n", mapidata); + printf("or integer*8 mapping data in-core %d Kbytes\n", (2 * mapidata)); + printf(" total(4) = %d Kbytes\n", total4); + printf(" total(8) = %d Kbytes\n", total8); + + return true; +} + +bool bas_create(FILE *basis, char *name) { +/* + creates a handle and marks it active in the in-core data structure + + passed + integer basis [output] returned handle + char*(*) name [input] name of basis set. +*/ + int i; + + for (i = 0; i <= nbasis_bsmx; i++) { + if (!bsactive[i]) break; + } + + if (i > nbasis_bsmx) { + printf(" bas_create: no free basis handles for %s\n", name); + return false; + } + + // store some information in basis data structure + // (NOTE: name discarded in LOAD operation) + bs_name[basis] = name; + len_bs_name[basis] = strlen(name); + + // Initialize basis info to be empty + bs_trans[basis] = " "; + int *infbs_head[basis] = malloc(ndbs_head * sizeof(int)); + double *exndcf[basis] = malloc(mxbs_exndcf * sizeof(double)); + int *infbs_tags[basis] = malloc(ndbs_tags * ntags_bsmx * sizeof(int)); + int *infbs_cont[basis] = malloc(ndbs_ucont * nucont_bsmx * sizeof(int)); + + // Initialize geo-basis info to empty + int *ibs_cn2ucn[basis] = malloc( ncont_mx * sizeof(int)); + int *ibs_cn2ce[basis] = malloc(ncont_mx * sizeof(int)); + int *ibs_ce2uce[basis] = malloc(nat_mx * sizeof(int)); + int *ibs_cn2bfr[basis] = malloc(2 * ncont_mx * sizeof(int)); + int *ibs_ce2cnr[basis] = malloc(2 * nat_mx * sizeof(int)); + ncont_tot_gb[basis] = 0; + nprim_tot_gb[basis] = 0; + nbf_tot_gb[basis] = 0; + ibs_geom[basis] = 0; + + // Mark basis as active and return info + bsactive[basis] = true; + basis = basis - BASIS_HANDLE_OFFSET; + return true; + +} + +bool bas_destroy(FILE *basisin) { + /* + destroys information about an active incore basis + and the associated mapping arrays. + */ + + bool ret_val; + int basis; + + ret_val = bas_check_handle(basisin, "bas_destroy"); + if (!ret_val) return false; + + basis = basisin + BASIS_HANDLE_OFFSET; + + if (!gbs_map_clear(basisin)) { + printf(" error clearing map "); + return false; + } + + bsactive[basis] = false; + + return true; +} + +bool bas_check_handle(FILE *basisin, char *msg) { + + // Checks to see if a basis handle is valid + + // local variables + bool ret_val; + int basis; + basis = basisin + BASIS_HANDLE_OFFSET; + ret_val = (basis > 0 && basis <= nbasis_bsmx); + if (ret_val) { + ret_val = ret_val && bsactive[basis]; + } + + if (!ret_val) { + printf("%s: basis handle is invalid\n", msg); + printf("basis_check_handle: lexical handle %d\n", basis); + printf("basis_check_handle: handle %d\n", basisin); + } + return ret_val; +} + +bool bas_321g_load(FILE *rtdb) { + /* + routine to load the rtdb with 321g basis sets for atoms 1-20 + H to Ca + */ + + // local variables + bool ret_val; + int basis, usebas, itag, icont; + + if (!bas_create(basis, "321g:1-20")) { + printf("basis set handle not created\n"); + return false; + } + + usebas = basis + BASIS_HANDLE_OFFSET; + bs_name[usebas] = "321g:1-20"; + + // only h and o for now + + // hydrogen and oxygen + bs_tags[0][usebas] = 'H'; + bs_tags[1][usebas] = 'He'; + bs_tags[2][usebas] = 'O'; + infbs_head[HEAD_NTAGS][usebas] = 3; + infbs_head[HEAD_NCONT][usebas] = 9; + infbs_head[HEAD_NPRIM][usebas] = 30; + infbs_head[HEAD_NCOEF][usebas] = 30; + + // hydrogen + itag = 0; + infbs_tags[TAG_NCONT][itag][usebas] = 2; + infbs_tags[TAG_NPRIM][itag][usebas] = 3; + infbs_tags[TAG_NCOEF][itag][usebas] = 3; + infbs_tags[TAG_FCONT][itag][usebas] = 1; + infbs_tags[TAG_LCONT][itag][usebas] = 2; + + // hydrogen cont 1 bas 1 + icont = 0; + infbs_cont[CONT_TYPE][icont][usebas] = 0; + infbs_cont[CONT_NPRIM][icont][usebas] = 2; + infbs_cont[CONT_NGEN][icont][usebas] = 1; + infbs_cont[CONT_IEXP][icont][usebas] = 1; + infbs_cont[CONT_ICFP][icont][usebas] = 3; + infbs_cont[CONT_TAG][icont][usebas] = itag; + exndcf[1][usebas] = 5.44717800; + exndcf[2][usebas] = 0.82454700; + exndcf[3][usebas] = 0.15628500; + exndcf[4][usebas] = 0.90469100; + + // hydrogen cont 2 bas 2 + icont++; + infbs_cont[CONT_TYPE][icont][usebas] = 0; + infbs_cont[CONT_NPRIM][icont][usebas] = 1; + infbs_cont[CONT_NGEN][icont][usebas] = 1; + infbs_cont[CONT_IEXP][icont][usebas] = 5; + infbs_cont[CONT_ICFP][icont][usebas] = 6; + infbs_cont[CONT_TAG][icont][usebas] = itag; + exndcf[5][usebas] = 0.18319200; + exndcf[6][usebas] = 1.00000000; + + // helium + itag++; + icont++; + infbs_tags[TAG_NCONT][itag][usebas] = 2; + infbs_tags[TAG_NPRIM][itag][usebas] = 3; + infbs_tags[TAG_NCOEF][itag][usebas] = 3; + infbs_tags[TAG_FCONT][itag][usebas] = icont; + infbs_tags[TAG_LCONT][itag][usebas] = icont + 2 - 1; + + // helium cont 1 bas 3 + infbs_cont[CONT_TYPE][icont][usebas] = 0; + infbs_cont[CONT_NPRIM][icont][usebas] = 2; + infbs_cont[CONT_NGEN][icont][usebas] = 1; + infbs_cont[CONT_IEXP][icont][usebas] = 7; + infbs_cont[CONT_ICFP][icont][usebas] = 9; + infbs_cont[CONT_TAG][icont][usebas] = itag; + exndcf[7][usebas] = 13.62670000; + exndcf[8][usebas] = 1.99935000; + exndcf[9][usebas] = 0.17523000; + exndcf[10][usebas] = 0.89348300; + + // helium cont 2 bas 4 + icont++; + infbs_cont[CONT_TYPE][icont][usebas] = 0; + infbs_cont[CONT_NPRIM][icont][usebas] = 1; + infbs_cont[CONT_NGEN][icont][usebas] = 1; + infbs_cont[CONT_IEXP][icont][usebas] = 11; + infbs_cont[CONT_ICFP][icont][usebas] = 12; + infbs_cont[CONT_TAG][icont][usebas] = itag; + exndcf[11][usebas] = 0.38299300; + exndcf[12][usebas] = 1.00000000; + + // oxygen + itag++; + icont++; + infbs_tags[TAG_NCONT][itag][usebas] = 5; + infbs_tags[TAG_NPRIM][itag][usebas] = 9; + infbs_tags[TAG_NCOEF][itag][usebas] = 9; + infbs_tags[TAG_FCONT][itag][usebas] = icont; + infbs_tags[TAG_LCONT][itag][usebas] = icont + 5 - 1; + + // oxygen cont 1 bas 5 + infbs_cont[CONT_TYPE][icont][usebas] = 0; + infbs_cont[CONT_NPRIM][icont][usebas] = 3; + infbs_cont[CONT_NGEN][icont][usebas] = 1; + infbs_cont[CONT_IEXP][icont][usebas] = 13; + infbs_cont[CONT_ICFP][icont][usebas] = 16; + infbs_cont[CONT_TAG][icont][usebas] = itag; + exndcf[13][usebas] = 322.03700000; + exndcf[14][usebas] = 48.43080000; + exndcf[15][usebas] = 10.42060000; + exndcf[16][usebas] = 0.05923940; + exndcf[17][usebas] = 0.35150000; + exndcf[18][usebas] = 0.70765800; + + // oxygen cont 2 bas 6 + icont++; + infbs_cont[CONT_TYPE][icont][usebas] = 0; + infbs_cont[CONT_NPRIM][icont][usebas] = 2; + infbs_cont[CONT_NGEN][icont][usebas] = 1; + infbs_cont[CONT_IEXP][icont][usebas] = 19; + infbs_cont[CONT_ICFP][icont][usebas] = 21; + infbs_cont[CONT_TAG][icont][usebas] = 2; + exndcf[19][usebas] = 7.40294000; + exndcf[20][usebas] = 1.57620000; + exndcf[21][usebas] = -0.40445300; + exndcf[22][usebas] = 1.22156000; + + // oxygen cont 3 bas 7 + icont++; + infbs_cont[CONT_TYPE][icont][usebas] = 1; + infbs_cont[CONT_NPRIM][icont][usebas] = 2; + infbs_cont[CONT_NGEN][icont][usebas] = 1; + infbs_cont[CONT_IEXP][icont][usebas] = 23; + infbs_cont[CONT_ICFP][icont][usebas] = 25; + infbs_cont[CONT_TAG][icont][usebas] = 2; + exndcf[23][usebas] = 7.40294000; + exndcf[24][usebas] = 1.57620000; + exndcf[25][usebas] = 0.24458600; + exndcf[26][usebas] = 0.85395500; + + // oxygen cont 4 bas 8 + icont++; + infbs_cont[CONT_TYPE][icont][usebas] = 0; + infbs_cont[CONT_NPRIM][icont][usebas] = 1; + infbs_cont[CONT_NGEN][icont][usebas] = 1; + infbs_cont[CONT_IEXP][icont][usebas] = 27; + infbs_cont[CONT_ICFP][icont][usebas] = 28; + infbs_cont[CONT_TAG][icont][usebas] = 2; + exndcf[27][usebas] = 0.37368400; + exndcf[28][usebas] = 1.00000000; + + // oxygen cont 5 bas 9 + icont++; + infbs_cont[CONT_TYPE][icont][usebas] = 1; + infbs_cont[CONT_NPRIM][icont][usebas] = 1; + infbs_cont[CONT_NGEN][icont][usebas] = 1; + infbs_cont[CONT_IEXP][icont][usebas] = 29; + infbs_cont[CONT_ICFP][icont][usebas] = 30; + infbs_cont[CONT_TAG][icont][usebas] = 2; + exndcf[29][usebas] = 0.37368400; + exndcf[30][usebas] = 1.00000000; + + ret_val = bas_rtdb_do_store(rtdb, bs_name[usebas], bs_tags[1][usebas], + infbs_head[1][usebas], infbs_tags[1][1][usebas], + infbs_cont[1][1][usebas], exndcf[1][usebas], 3, 9, 30); + + printf("inside 321g load\n"); + printf("inside 321g load\n"); + ret_val = bas_print(basis); + printf("inside 321g load\n"); + printf("inside 321g load\n"); + + if (!bas_destroy(basis)) { + printf("error releasing temporary basis handle\n"); + return false; + } + + return true; +} + +bool bas_print(FILE *basisin) { + // routine to print unique basis information that is in core + + int mytags, myucont, myprim, mycoef, basis, len_tag, empty; + int i, j, k, l, ifcont, mygen, mytype, iexptr, icfptr; + char ctype[7][4] = {"S", "P", "D", "F", "G", "H", "I"}; + char cltype[3][4] = {"SP", "SPD"}; + char shell_type[4]; + char blank[17] = " "; + bool ret_val; + + basis = basisin + BASIS_HANDLE_OFFSET; + + ret_val = bas_check_handle(basisin, "bas_print"); + if (!ret_val) return false; + + // print basis set information + printf(" Basis \"%.*s\" -> \"%.*s\"\n", inp_strlen(bs_name[basis]), bs_name[basis], inp_strlen(bs_trans[basis]), bs_trans[basis]); + + mytags = infbs_head[HEAD_NTAGS][basis]; + if (mytags <= 0) { + printf(" Empty basis set \n\n"); + return true; + } + + myucont = infbs_head[HEAD_NCONT][basis]; + myprim = infbs_head[HEAD_NPRIM][basis]; + mycoef = infbs_head[HEAD_NCOEF][basis]; + + /* write(6,2) mytags, myucont, myprim, mycoef + 2 format( + $ ' number of unique tags :',i5/ + $ ' number of unique contractions :',i5/ + $ ' number of unique primitives :',i5/ + $ ' number of unique coefficients :',i5) + */ + + for (i = 1; i <= mytags; i++) { + len_tag = inp_strlen(bs_tags[i][basis]); + empty = (16 - len_tag) / 2; + printf("%.*s%s\n", empty, blank, bs_tags[i][basis]); + + myucont = infbs_tags[TAG_NCONT][i][basis]; +/* write(6,4) myucont,infbs_tags(TAG_NPRIM,i,basis), + $ infbs_tags(TAG_NCOEF,i,basis) + 4 format( + & ' number of contractions:',i5/ + & ' number of primitives :',i5/ + & ' number of coefficients:',i5/) +*/ + ifcont = infbs_tags[TAG_FCONT][i][basis]; + + printf(" Exponent Coefficients \n"); + printf(" ----------- %.*s\n", 60, "----------------"); + + for (j = 1; j <= myucont; j++) { + myprim = infbs_cont[CONT_NPRIM][ifcont][basis]; + mygen = infbs_cont[CONT_NGEN][ifcont][basis]; + + mytype = infbs_cont[CONT_TYPE][ifcont][basis]; + if (mytype < 0) { + strcpy(shell_type, cltype[abs(mytype)]); + } else { + strcpy(shell_type, ctype[mytype]); + } + +/* write(6,5) j, shell_type(1:inp_strlen(shell_type)), +* $ myprim, mygen +* 5 format(/ +* $ ' contraction :', i5/ +* $ ' type : ',a/ +* $ ' number of primitives :', i5/ +* $ ' number of contractions:', i5/) +*/ + iexptr = infbs_cont[CONT_IEXP][ifcont][basis] - 1; + icfptr = infbs_cont[CONT_ICFP][ifcont][basis] - 1; + + for (k = 1; k <= myprim; k++) { + printf(" %2d %2.*s %11.4f", j, 2, shell_type, exndcf[iexptr + k][basis]); + for (l = 1; l <= mygen; l++) { + printf(" %10.6f", exndcf[icfptr + k + (l - 1) * myprim][basis]); + } + printf("\n"); + } + printf("\n"); + + ifcont++; + } + } + +/* If geom is set print out the info about total basis info associated with + the geometry also + + ... not done yet +*/ + + return true; +} + +bool bas_rtdb_load(FILE *rtdb, FILE *geom, FILE *basisin, char *name) { +/* + arguments + rtdb -> valid rtdb handle + geom -> valid geometry handle with info loaded + basisin -> valid basis handle + name -> basis set name that must exist on the rtdb + passed +*/ + int basis; + bool ret_val; + int lentmp; + char tmp[256]; + bool rtdb_status, status; + int i, nat, idum_cont, idum_at; + int j, jstart, jend, jsize; + int kstart, kend, ksize, lsize, icount; + int nbf, iu_cont, myang; + bool foundit; + + rtdb_status = true; + + // check geom and basis handles returns false if either is invalid + + ret_val = geom_check_handle(geom, "bas_rtdb_load"); + if (!ret_val) return false; + ret_val = bas_check_handle(basisin, "bas_rtdb_load"); + if (!ret_val) return false; + + // store geom tag with basis map info + basis = basisin + BASIS_HANDLE_OFFSET; + ibs_geom[basis] = geom; + + // translate "name" to current "context" + bs_name[basis] = name; + len_bs_name[basis] = strlen(name); + if (!context_rtdb_match(rtdb, name, bs_trans[basis])) + bs_trans[basis] = name; + len_bs_trans[basis] = strlen(bs_trans[basis]); + + // generate rtdb names and load information + strcpy(tmp, "basis:"); + strncat(tmp, bs_trans[basis], len_bs_trans[basis]); + lentmp = strlen(tmp) + 1; + + strcpy(tmp + lentmp, ":bs_tags"); + rtdb_status = rtdb_status && rtdb_par_cget(rtdb, tmp, ntags_bsmx, bs_tags[1][basis]); + + strcpy(tmp + lentmp, ":exps and coeffs"); + rtdb_status = rtdb_status && rtdb_par_get(rtdb, tmp, mt_dbl, mxbs_exndcf, exndcf[1][basis]); + + strcpy(tmp + lentmp, ":header"); + rtdb_status = rtdb_status && rtdb_par_get(rtdb, tmp, mt_int, ndbs_head, infbs_head[1][basis]); + + strcpy(tmp + lentmp, ":tags info"); + rtdb_status = rtdb_status && rtdb_par_get(rtdb, tmp, mt_int, ndbs_tags * ntags_bsmx, infbs_tags[1][1][basis]); + + strcpy(tmp + lentmp, ":contraction info"); + rtdb_status = rtdb_status && rtdb_par_get(rtdb, tmp, mt_int, ndbs_ucont * nucont_bsmx, infbs_cont[1][1][basis]); + + // read the basis now get check status of read operations + if (!rtdb_status) { + printf("bas_rtdb_load: ERROR\n"); + printf("basis set is not there\n"); + printf("name requested <|%s|>\n", bs_name[basis]); + printf("translated name requested <|%s|>\n", bs_trans[basis]); + return false; + } + + status = geom_ncent(geom, &nat); + if (nat == 0 || !status) { + printf("bas_rtdb_load: ERROR\n"); + printf("number of centers is zero or weird\n"); + printf("nat = %d\n", nat); + return false; + } +/* + build center to unique center map + + do 00100 i = 1,nat + if (.not.inp_match(infbs_head(HEAD_NTAGS,basis),.true., + & tags(i,geom), + & bs_tags(1,basis),ibs_ce2uce(i,basis))) then + write(6,*)' geom tag was not found in basis tag list rtdb' + write(6,*)' geom tag searched for ',tags(i,geom) + write(6,*)' basis tag list was from basis ',bs_name(basis) + c.... add further diagnostics later + endif + #if defined(BS_DEBUG) + write(6,*)' ibs_ce2uce(',i,') = ',ibs_ce2uce(i,basis) + #endif + 00100 continue +*/ + // build center to unique center map + for (i = 0; i <= nat; i++) { + foundit = false; + for (j = 0; j <= infbs_head[HEAD_NTAGS][basis]; j++) { + if (inp_compare(true, tags[i][geom], bs_tags[j][basis])) { + ibs_ce2uce[i][basis] = j; + foundit = true; + break; + } + } + if (!foundit) { + printf("geom tag was not found in basis tag list rtdb\n"); + printf("geom tag searched for %s\n", tags[i][geom]); + printf("basis tag list was from basis %s\n", bs_name[basis]); + } + } + + // build total # of contractions and center -> contraction range map + idum_cont = infbs_tags[TAG_NCONT][ibs_ce2uce[0][basis]][basis]; + ncont_tot_gb[basis] = idum_cont; + ibs_ce2cnr[0][0][basis] = 1; + ibs_ce2cnr[1][0][basis] = idum_cont; + for (i = 1; i <= nat; i++) { + idum_cont = infbs_tags[TAG_NCONT][ibs_ce2uce[i][basis]][basis]; + ncont_tot_gb[basis] = idum_cont + ncont_tot_gb[basis]; + ibs_ce2cnr[0][i][basis] = ibs_ce2cnr[1][i - 1][basis] + 1; + ibs_ce2cnr[1][i][basis] = ibs_ce2cnr[0][i][basis] + idum_cont - 1; + } + + // build contraction -> center map + for (i = 0; i <= nat; i++) { + jstart = ibs_ce2cnr[0][i][basis]; + jend = ibs_ce2cnr[1][i][basis]; + for (j = jstart; j <= jend; j++) { + ibs_cn2ce[j][basis] = i; + } + } + + // build contraction -> unique contraction map + for (i = 0; i <= nat; i++) { + idum_at = ibs_ce2uce[i][basis]; + jstart = ibs_ce2cnr[0][i][basis]; + jend = ibs_ce2cnr[1][i][basis]; + jsize = jend - jstart + 1; + kstart = infbs_tags[TAG_FCONT][idum_at][basis]; + kend = infbs_tags[TAG_LCONT][idum_at][basis]; + ksize = kend - kstart + 1; + lsize = infbs_tags[TAG_NCONT][idum_at][basis]; + if (jsize == ksize && ksize == lsize) { + icount = 0; + for (j = jstart; j <= jend; j++) { + ibs_cn2ucn[j][basis] = kstart + icount; + icount++; + } + } else { + printf("bas_rtdb_load: ERROR\n"); + printf("contraction range size <-> unique contraction range size mismatch\n"); + printf(" contraction range (%d:%d)\n", jstart, jend); + printf(" unique contraction range (%d:%d)\n", kstart, kend); + printf(" contraction size: %d\n", jsize); + printf(" calculated unique contraction size: %d\n", ksize); + printf(" lookup unique contraction size: %d\n", lsize); + return false; + } + } + + // build nprim_tot_gb, nbf_tot_gb, and + // contraction -> basis function range map + + iu_cont = ibs_cn2ucn[0][basis]; + nbf = infbs_cont[CONT_TYPE][iu_cont][basis]; + nbf = (nbf + 1) * (nbf + 2) / 2; + nbf = nbf * infbs_cont[CONT_NGEN][iu_cont][basis]; + + ibs_cn2bfr[0][0][basis] = 1; + ibs_cn2bfr[1][0][basis] = nbf; + + nbf_tot_gb[basis] = nbf; + nprim_tot_gb[basis] = infbs_cont[CONT_NPRIM][iu_cont][basis]; + for (i = 1; i <= ncont_tot_gb[basis]; i++) { + iu_cont = ibs_cn2ucn[i][basis]; + + nbf = infbs_cont[CONT_TYPE][iu_cont][basis]; + nbf = (nbf + 1) * (nbf + 2) / 2; + nbf = nbf * infbs_cont[CONT_NGEN][iu_cont][basis]; + + ibs_cn2bfr[0][i][basis] = ibs_cn2bfr[1][i - 1][basis] + 1; + ibs_cn2bfr[1][i][basis] = ibs_cn2bfr[0][i][basis] + nbf - 1; + + nbf_tot_gb[basis] += nbf; + nprim_tot_gb[basis] += infbs_cont[CONT_NPRIM][iu_cont][basis]; + } + + // build high angular momentum of this loaded pair + + for (i = 0; i <= ncont_tot_gb[basis]; i++) { + iu_cont = ibs_cn2ucn[i][basis]; + myang = infbs_cont[CONT_TYPE][iu_cont][basis]; + angular_bs[basis] = max(angular_bs[basis], myang); + } + + return ret_val; +} + +bool bas_rtdb_store(FILE *rtdb, char *name, FILE *basisin) { + + /* + Store basis set (not geometry) related info about specified + basis in into the rtdb with the given name + */ + + bool ret_val; + int basis; + + int ret_val = bas_check_handle(basisin, "bas_rtdb_store"); + if (!ret_val) return false; + basis = basisin + BASIS_HANDLE_OFFSET; + ret_val = bas_rtdb_do_store(rtdb, name, + bs_tags[0][basis], infbs_head[0][basis], + infbs_tags[0][0][basis], + infbs_cont[0][0][basis], exndcf[basis], + infbs_head[HEAD_NTAGS][basis], + infbs_head[HEAD_NCONT][basis], + infbs_head[HEAD_NPRIM][basis] + infbs_head[HEAD_NCOEF][basis]); + + return ret_val; +} + +bool bas_rtdb_do_store(FILE *rtdb, char *name, int *tagsin, int *head_array, + int *tags_array, int *ucont_array, double *excfin, + int ntagsin, int nucontin, int nexcf) { +/* + This routine stores the basis set information in the appropriate + data structure on the run-time-data-base (rtdb). + + This is a private routine called by the user level routine + bas_rtdb_store(rtdb, name, basis) + + argument description + C*(*) name -> name of the basis set + C*16(1:ntagsin) tagsin -> name of each tag +*/ + bool status; + char tmp[256]; + int len_name, lentmp; + + bool bas_rtdb_do_store = true; + + status = bas_rtdb_in(rtdb); + + // generate rtdb names and store information + len_name = strlen(name); + strcpy(tmp, "basis:"); + strncat(tmp, name, len_name); + lentmp = strlen(tmp) + 1; + + status = true; + status = status && bas_rtdb_add(rtdb, name); + strncpy(tmp + lentmp, ":bs_tags", 9); + status = status && rtdb_par_cput(rtdb, tmp, ntagsin, tagsin); + + strncpy(tmp + lentmp, ":exps and coeffs", 16); + status = status && rtdb_par_put(rtdb, tmp, mt_dbl, nexcf, excfin); + + strncpy(tmp + lentmp, ":header", 8); + status = status && rtdb_par_put(rtdb, tmp, mt_int, ndbs_head, head_array); + + strncpy(tmp + lentmp, ":tags info", 10); + status = status && rtdb_par_put(rtdb, tmp, mt_int, (ndbs_tags * ntagsin), tags_array); + + strncpy(tmp + lentmp, ":contraction info", 16); + status = status && rtdb_par_put(rtdb, tmp, mt_int, (ndbs_ucont * nucontin), ucont_array); + + // read the basis now and check status of read operations + if (!status) { + printf("bas_rtdb_store: ERROR\n"); + printf("one or more put operations failed\n"); + bas_rtdb_do_store = false; + // add diagnostics later + return bas_rtdb_do_store; + } + + return ret_val; +} + +bool bas_high_angular(FILE *basisin, int *high_angular) { + +// calculate and store high angular momentem function +// for given basis. + + bool ret_val; + int basis, myucont, i; + + ret_val = bas_check_handle(basisin, "bas_high_angular"); + if (!ret_val) { + printf("basis handle not valid\n"); + return false; + } + + basis = basisin + BASIS_HANDLE_OFFSET; + if (angular_bs[basis] > -565) { + *high_angular = angular_bs[basis]; + return true; + } + + myucont = infbs_head[HEAD_NCONT][basis]; + *high_angular = -565; + + for (i = 1; i <= myucont; i++) { + *high_angular = max(*high_angular, infbs_cont[CONT_TYPE][i][basis]); + } + + angular_bs[basis] = high_angular; + return true; +} + +bool gbs_map_clear(FILE *basisin) { + +// routine to clear online map information and basis information + + int basis; + + basis = basisin + BASIS_HANDLE_OFFSET; + + if (!bas_check_handle(basisin, "gbs_map_clear")) { + printf("basis handle not valid\n"); + return false; + } + + ifill(ncont_mx, 0, ibs_cn2ucn(1, basis), 1); + ifill(ncont_mx, 0, ibs_cn2ce(1, basis), 1); + ifill(2 * ncont_mx, 0, ibs_cn2bfr(1, 1, basis), 1); + ifill(nat_mx, 0, ibs_ce2uce(1, basis), 1); + ifill(2 * nat_mx, 0, ibs_ce2cnr(1, 1, basis), 1); + ncont_tot_gb[basis] = 0; + nprim_tot_gb[basis] = 0; + nbf_tot_gb[basis] = 0; + + angular_bs[basis] = -565; + + return true; +} + +bool gbs_map_print(FILE *basisin) { + + FILE *mygeom; + int nat, basis, i, myfirst, mylast, mysize, mycenter, myucont; + bool status, ret_val; + + basis = basisin + BASIS_HANDLE_OFFSET; + + // check geom and basis handles returns false if either is invalid + mygeom = ibs_geom(basis); + ret_val = geom_check_handle(mygeom, "gbs_map_print"); + if (!ret_val) return false; + ret_val = bas_check_handle(basisin, "gbs_map_print"); + if (!ret_val) return false; + + // find number of atoms + status = geom_ncent(mygeom, &nat); + + if (nat == 0 || !status) { + printf("gbs_map_print: ERROR\n"); + printf("number of centers is zero or weird\n"); + printf("nat = %d\n", nat); + ret_val = false; + // add diagnostics later + return ret_val; + } + + // print global information + printf("<<< GBS_MAP_PRINT >>>\n"); + printf("total number of atoms : %d\n", nat); + printf("total number of contractions : %d\n", ncont_tot_gb[basis]); + printf("total number of primitives : %d\n", nprim_tot_gb[basis]); + printf("total number of basis functions : %d\n", nbf_tot_gb[basis]); + + // print center based mapping information + printf("\n"); + printf("=============================================================\n"); + printf("center -> unique center map \n"); + printf(" -> contraction range map \n"); + printf("=============================================================\n"); + for (i = 1; i <= nat; i++) { + printf("center: %d maps to unique center: %d\n", i, ibs_ce2uce(i, basis)); + myfirst = ibs_ce2cnr(1, i, basis); + mylast = ibs_ce2cnr(2, i, basis); + mysize = mylast - myfirst + 1; + printf("has %d contractions \n", mysize, myfirst, mylast); + } + + // print contraction based mapping information + printf("\n"); + printf("=============================================================\n"); + printf("contraction -> center map \n"); + printf(" -> unique contraction in basis set \n"); + printf(" -> basis function range \n"); + printf("=============================================================\n"); + + for (i = 1; i <= ncont_tot_gb[basis]; i++) { + mycenter = ibs_cn2ce(i, basis); + myucont = ibs_cn2ucn(i, basis); + myfirst = ibs_cn2bfr(1, i, basis); + mylast = ibs_cn2bfr(2, i, basis); + mysize = mylast - myfirst + 1; + printf("contraction %d is on center: %d\n", i, mycenter); + printf("is represented by unique contraction: %d\n", myucont); + printf("has %d basis functions \n", mysize, myfirst, mylast); + } + + return true; +} + +bool bas_get_exponent(FILE *basisin, int icont, bool unique, double *exp) { + // passed + bool ret_val; + int basis, myucont, icontmax; + int myprim, myexptr; + + ret_val = bas_check_handle(basisin, "bas_get_exponent"); + if (!ret_val) return false; + + basis = basisin + BASIS_HANDLE_OFFSET; + if (unique) { + icontmax = infbs_head(HEAD_NCONT, basis); + myucont = icont; + } else { + icontmax = ncont_tot_gb(basis); + myucont = ibs_cn2ucn(icont, basis); + } + ret_val = icont > 0 && icont <= icontmax; + if (!ret_val) { + printf("bas_get_exponent: ERROR\n"); + printf("contraction range for basis is 1:%d\n", icontmax); + printf("information requested for contraction:%d\n", icont); + return false; + } + + myexptr = infbs_cont(CONT_IEXP, myucont, basis); + myprim = infbs_cont(CONT_NPRIM, myucont, basis); + dcopy(myprim, exndcf(myexptr, basis), 1, exp, 1); + /* + for (int i = 0; i < myprim; i++) { + exp[i] = exndcf(myexptr, basis)[i]; + } + */ + + return true; +} + +bool bas_continfo(FILE *basisin, int icont, bool unique, int *nprimo, int *ngeno, int *sphcart) { + + // passed + bool ret_val; + int basis, myucont, icontmax; + + nprimo = -123; + ngeno = -456; + sphcart = -789; + + ret_val = bas_check_handle(basisin, "bas_continfo"); + if (!ret_val) return false; + + basis = basisin + BASIS_HANDLE_OFFSET; + + if (unique) { + icontmax = infbs_head(HEAD_NCONT, basis); + } else { + icontmax = ncont_tot_gb(basis); + } + + if (!(icont > 0 && icont <= icontmax)) { + printf("bas_continfo: ERROR\n"); + if (unique) { + printf("unique contraction range for basis is 1:%d\n", icontmax); + } else { + printf("contraction range for basis is 1:%d\n", icontmax); + } + printf("information requested for contraction:%d\n", icont); + return false; + } + + if (unique) { + myucont = icont; + } else { + myucont = ibs_cn2ucn(icont, basis); + } + + // ... no spherical yet 3/94 only cart. + sphcart = 0; + nprimo = infbs_cont(CONT_NPRIM, myucont, basis); + ngeno = infbs_cont(CONT_NGEN, myucont, basis); + + return true; +} + +bool bas_numcont(FILE *basisin, int *numcont, bool unique) { + int basis; + numcont = -6589; + if (!bas_check_handle(basisin, "bas_numcont")) return false; + + basis = basisin + BASIS_HANDLE_OFFSET; + + if (unique) { + numcont = infbs_head(HEAD_NCONT, basis); + } else { + numcont = ncont_tot_gb(basis); + } + + return true; +} + +bool bas_numbf(FILE *basisin, int *nbf) { + int basis; + *nbf = -6589; + if (!bas_check_handle(basisin, "bas_numbf")) return false; + + basis = basisin + BASIS_HANDLE_OFFSET; + *nbf = nbf_tot_gb(basis); + return true; +} + +bool bas_get_coeff(FILE *basisin, int icont, bool unique, double *coeff) { + bool ret_val; + int basis, myucont, icontmax; + int mycoeffptr, myprim, mygen; + + ret_val = bas_check_handle(basisin, "bas_get_coeff"); + if (!ret_val) return false; + + basis = basisin + BASIS_HANDLE_OFFSET; + + if (unique) { + icontmax = infbs_head(HEAD_NCONT, basis); + myucont = icont; + } else { + icontmax = ncont_tot_gb(basis); + myucont = ibs_cn2ucn(icont, basis); + } + + ret_val = (icont > 0) && (icont <= icontmax); + if (!ret_val) { + printf("bas_get_coeff: ERROR\n"); + printf("contraction range for basis is 1:%d\n", icontmax); + printf("information requested for contraction:%d\n", icont); + return false; + } + + mycoeffptr = infbs_cont(CONT_ICFP, myucont, basis); + myprim = infbs_cont(CONT_NPRIM, myucont, basis); + mygen = infbs_cont(CONT_NGEN, myucont, basis); + dcopy((myprim * mygen), exndcf(mycoeffptr, basis), 1, coeff, 1); + + return true; +} + +bool bas_set_exponent(FILE *basisin, int icont, bool unique, double *exp, int nexp) { + bool ret_val; + int basis, myucont, icontmax; + int myexptr, myprim; + + ret_val = bas_check_handle(basisin, "bas_set_exponent"); + if (!ret_val) return false; + + basis = basisin + BASIS_HANDLE_OFFSET; + + if (unique) { + icontmax = infbs_head(HEAD_NCONT, basis); + myucont = icont; + } else { + icontmax = ncont_tot_gb(basis); + myucont = ibs_cn2ucn(icont, basis); + } + + ret_val = (icont > 0) && (icont <= icontmax); + if (!ret_val) { + printf("bas_set_exponent: ERROR\n"); + printf("contraction range for basis is 1:%d\n", icontmax); + printf("information requested for contraction:%d\n", icont); + return false; + } + + myexptr = infbs_cont(CONT_IEXP, myucont, basis); + myprim = infbs_cont(CONT_NPRIM, myucont, basis); + ret_val = (myprim == nexp); + if (!ret_val) { + printf("bas_set_exponent: ERROR\n"); + printf("input and stored number of exponents (nprim) differ\n"); + printf("input nprim: %d\n", nexp); + printf("stored nprim: %d\n", myprim); + return false; + } + + dcopy(nexp, exp, 1, exndcf(myexptr, basis), 1); + + return true; +} + +bool bas_set_coeff(FILE *basisin, int icont, bool unique, double *coeff, int ncoeff) { + bool ret_val; + int basis, myucont, icontmax; + int mycoeffptr, myprim, mygen; + + ret_val = bas_check_handle(basisin, "bas_set_coeff"); + if (!ret_val) return false; + + basis = basisin + BASIS_HANDLE_OFFSET; + + if (unique) { + icontmax = infbs_head(HEAD_NCONT, basis); + myucont = icont; + } else { + icontmax = ncont_tot_gb(basis); + myucont = ibs_cn2ucn(icont, basis); + } + + ret_val = (icont > 0) && (icont <= icontmax); + if (!ret_val) { + printf("bas_set_coeff: ERROR\n"); + printf("contraction range for basis is 1:%d\n", icontmax); + printf("information requested for contraction:%d\n", icont); + return false; + } + + mycoeffptr = infbs_cont(CONT_ICFP, myucont, basis); + myprim = infbs_cont(CONT_NPRIM, myucont, basis); + mygen = infbs_cont(CONT_NGEN, myucont, basis); + + ret_val = (ncoeff == (myprim * mygen)); + if (!ret_val) { + printf("bas_set_coeff: ERROR\n"); + printf("input and stored number of coefficients (nprim*ngen) differ\n"); + printf("input nprim*ngen: %d\n", ncoeff); + printf("stored nprim*ngen: %d\n", (myprim * mygen)); + return false; + } + + dcopy(ncoeff, coeff, 1, exndcf(mycoeffptr, basis), 1); + + return true; +} + +bool bas_rtdb_out(FILE *rtdb) { + bool ret_val; + + ret_val = rtdb_par_put(rtdb, "basis:nbasis", MT_INT, 1, nbasis_rtdb) && + rtdb_par_cput(rtdb, "basis:names", nbasis_rtdb, bs_names_rtdb); + if (!ret_val) { + printf(" bas_rtdb_out: rtdb is corrupt "); + } + + return bas_rtdb_out; +} + +bool bas_rtdb_add(FILE *rtdb, char *name) { + int basis; + bool ret_val, status; + int ln; + + // See if name is on the rtdb already + ln = strlen(name); + status = bas_rtdb_in(rtdb); + ret_val = true; + + for (basis = 1; basis <= nbasis_rtdb; basis++) { + if (strncmp(name, bs_names_rtdb[basis], ln) == 0) { + return ret_val; + } + } + + // Name is not present ... add and rewrite info + if (nbasis_rtdb == nbasis_rtdb_mx) { + printf("bas_rtdb_add: too many basetries on rtdb %s\n", name); + return false; + } + + nbasis_rtdb++; + strcpy(bs_names_rtdb[nbasis_rtdb], name); + len_bs_rtdb[nbasis_rtdb] = ln; + + ret_val = bas_rtdb_out(rtdb); + if (!ret_val) { + printf("bas_rtdb_add: rtdb error adding %.*s\n", ln, name); + return ret_val; + } + + return true; +} + +bool bas_print_all() { + bool ret_val; + int basis, basin; + + ret_val = true; + for (basis = 1; basis <= nbasis_bsmx; basis++) { + if (bsactive(basis)) { + basin = basis - BASIS_HANDLE_OFFSET; + ret_val = ret_val && bas_print(basin); + } + } + + return ret_val; +} + +void bas_err_info(char *info) { + int bas, basin; + int nbas; + bool status; + + /* + For internal use of the basis set routines only: print out + info of known basis sets to aid in diagnosing a problem + */ + nbas = 0; + for (bas = 1; bas <= nbasis_bsmx; bas++) { + if (bsactive(bas)) { + nbas++; + } + } + printf("%s: open basis sets: %d\n", info, nbas); + + nbas = 0; + for (bas = 1; bas <= nbasis_bsmx; bas++) { + if (bsactive(bas)) { + basin = bas - BASIS_HANDLE_OFFSET; + status = bas_print(basin); + } + } + + if (nbasis_rtdb > 0) { + printf("%s: basis sets in current rtdb %d\n", info, nbasis_rtdb); + for (bas = 1; bas <= nbasis_rtdb; bas++) { + printf("number: %d basis set name: %.*s\n", bas, len_bs_rtdb[bas], bs_names_rtdb[bas]); + } + } +} + +bool bas_rtdb_in(FILE *rtdb) { + bool ret_val; + int bas; + /* + load in info about known basis sets ... this is more + for diagnostic and debugging purposes + */ + ret_val = false; + nbasis_rtdb = 0; + if (rtdb_par_get(rtdb, "basis:nbasis", MT_INT, 1, &nbasis_rtdb)) { + if (!rtdb_par_cget(rtdb, "basis:names", nbasis_rtdb_mx, bs_names_rtdb)) { + printf("bas_rtdb_in: rtdb corrupt\n"); + } else { + for (bas = 1; bas <= nbasis_rtdb; bas++) { + len_bs_rtdb[bas] = inp_strlen(bs_names_rtdb[bas]); + } + ret_val = true; + } + } + + return ret_val; +} + +bool bas_cn2ce(FILE *basisin, int cont, int *center) { + bool ret_val; + int basis; + + ret_val = bas_check_handle(basisin); + if (!ret_val) return false; + + basis = basisin + BASIS_HANDLE_OFFSET; + ret_val = cont > 0 && cont <= ncont_tot_gb(basis); + if (!ret_val) { + printf("bas_cn2ce: invalid contraction information\n"); + printf("contraction range is 1:%d\n", ncont_tot_gb(basis)); + printf("input contraction was: %d\n", cont); + return false; + } + center = ibs_cn2ce(cont, basis); + + return true; +} + +bool bas_cn2bf(FILE *basisin, int cont, int *ifirst, int *ilast) { + bool ret_val; + int basis; + + ret_val = bas_check_handle(basisin); + if (!ret_val) return false; + + basis = basisin + BASIS_HANDLE_OFFSET; + ret_val = cont > 0 && cont <= ncont_tot_gb(basis); + if (!ret_val) { + printf("bas_cn2bf: invalid contraction information\n"); + printf("contraction range is 1:%d\n", ncont_tot_gb(basis)); + printf("input contraction was: %d\n", cont); + return false; + } + + ifirst = ibs_cn2bfr(1, cont, basis); + ilast = ibs_cn2bfr(2, cont, basis); + + return true; +} + +bool bas_ce2cnr(FILE *basisin, int center, int ifirst, int ilast) { + bool ret_val; + int basis, nat; + + ret_val = bas_check_handle(basisin); + if (!ret_val) return false; + + basis = basisin + BASIS_HANDLE_OFFSET; + ret_val = geom_ncent(ibs_geom(basis), nat); + if (nat == 0 || !ret_val) { + printf("bas_ce2cnr: ERROR\n"); + printf("number of centers is zero or weird\n"); + printf("nat = %d\n", nat); + // add diagnostics later + return false; + } + + ret_val = center > 0 && center <= nat; + if (!ret_val) { + printf("bas_ce2cnr: invalid center information\n"); + printf("contraction range is 1:%d\n", nat); + printf("input contraction was: %d\n", center); + return false; + } + + return true; +} + +bool bas_add_ucnt(FILE *basis, char *tag, int l_value, int ngen, int nprim, + double *expnt, double *coeffs, int ldc) { + bool ret_val; + int ind; // Index into basis function structures + int free; // Free space pointer + int i, itag, jtag, iu_cont, ntags; // Locals + + /* + adds a new general contraction on the specified tag. If the + tag is not present it will also add that by calling bas_add_utag + */ + + ret_val = bas_check_handle(basis, "bas_add_ucnt"); + if (!ret_val) return false; + ind = basis + BASIS_HANDLE_OFFSET; + + // Make sure that the tag is in the list + ret_val = bas_add_utag(basis, tag, &itag); + if (!ret_val) return false; + + // Update header information about all unique contractions on all tags + free = infbs_head[HEAD_NPRIM][ind] + infbs_head[HEAD_NCOEF][ind] + 1; + if ((free+nprim*ngen+nprim-1) > mxbs_exndcf) { + printf("bas_add_ucnt: too many prims/coeffs\n"); + return false; + } + if (infbs_head[HEAD_NCONT][ind]+1 > nucont_bsmx) { + printf("bas_add_ucnt: too many contractions\n"); + return false; + } + + infbs_head[HEAD_NCONT][ind] = infbs_head[HEAD_NCONT][ind] + 1; + infbs_head[HEAD_NPRIM][ind] = infbs_head[HEAD_NPRIM][ind] + nprim; + infbs_head[HEAD_NCOEF][ind] = infbs_head[HEAD_NCOEF][ind] + ngen*nprim; + + ntags = infbs_head[HEAD_NTAGS][ind]; + if (itag != ntags) { + for (jtag = ntags; jtag >= itag+1; jtag--) { + // Shuffle data+pointers for following tags up one contraction + for (iu_cont = infbs_tags[TAG_LCONT][jtag][ind]; + iu_cont >= infbs_tags[TAG_FCONT][jtag][ind]; iu_cont--) { + for (i = 1; i <= ndbs_ucont; i++) { + infbs_cont[i][iu_cont+1][ind] = infbs_cont[i][iu_cont][ind]; + } + } + // Increment first and last contractions on following tags + infbs_tags[TAG_FCONT][jtag][ind] = infbs_tags[TAG_FCONT][jtag][ind] + 1; + infbs_tags[TAG_LCONT][jtag][ind] = infbs_tags[TAG_LCONT][jtag][ind] + 1; + } + } + + // Increment basis info on this tag + infbs_tags[TAG_NCONT][itag][ind] = infbs_tags[TAG_NCONT][itag][ind] + 1; + infbs_tags[TAG_NPRIM][itag][ind] = infbs_tags[TAG_NPRIM][itag][ind] + nprim; + infbs_tags[TAG_NCOEF][itag][ind] = infbs_tags[TAG_NCOEF][itag][ind] + nprim*ngen; + if (infbs_tags[TAG_FCONT][itag][ind] == 0) { + if (itag != ntags) { + printf("bas_add_ucnt: tag error %d\n", itag); + } + infbs_tags[TAG_FCONT][itag][ind] = infbs_head[HEAD_NCONT][ind]; + infbs_tags[TAG_LCONT][itag][ind] = infbs_head[HEAD_NCONT][ind]; + } else { + infbs_tags[TAG_LCONT][itag][ind] = infbs_tags[TAG_LCONT][itag][ind] + 1; + } + + iu_cont = infbs_tags[TAG_LCONT][itag][ind]; // Index of new contraction + + infbs_cont[CONT_TYPE][iu_cont][ind] = l_value; + infbs_cont[CONT_NPRIM][iu_cont][ind] = nprim; + infbs_cont[CONT_NGEN][iu_cont][ind] = ngen; + infbs_cont[CONT_TYPE][iu_cont][ind] = l_value; + infbs_cont[CONT_IEXP][iu_cont][ind] = free; + infbs_cont[CONT_ICFP][iu_cont][ind] = free + nprim; + + // Copy real data over + memcpy(&exndcf[free][ind], expnt, nprim * sizeof(double)); + free = free + nprim; + for (i = 1; i <= ngen; i++) { + memcpy(&exndcf[free][ind], &coeffs[(i-1)*ldc], nprim * sizeof(double)); + free = free + nprim; + } + /* + write(6,*) ' expnt input ', nprim + call output(expnt, 1, nprim, 1, 1, nprim, 1, 1) + write(6,*) ' coeffs input ', nprim, ngen, ldc + call output(coeffs, 1, nprim, 1, ngen, ldc, ngen, 1) + + Done + */ + + return true; +} + +bool bas_add_utag(FILE *basisin, char *tag, int *itag) { + bool ret_val; + int basis; // [local] index into basis arrays + + // Add the unique tag to the list of tags in the basis, + // incrementing the no. of tags if necessary. + // Return in itag the index of the unique tag + + ret_val = bas_check_handle(basisin, "bas_add_utag"); + if (!ret_val) return false; + basis = basisin + BASIS_HANDLE_OFFSET; + + for (*itag = 1; *itag <= infbs_head[HEAD_NTAGS][basis]; (*itag)++) { + if (inp_compare(true, bs_tags[*itag][basis], tag)) return true; + } + + // No match found ... append new tag to the list + + *itag = infbs_head[HEAD_NTAGS][basis] + 1; + if (*itag > ntags_bsmx) { + printf("bas_add_utag: too many tags %d\n", itag); + return false; + } + + infbs_head[HEAD_NTAGS][basis] = itag; + bs_tags[itag][basis] = tag; + + return true; +} diff --git a/src/basis/doc/api b/src/basis/doc/api new file mode 100644 index 0000000..a6d6b59 --- /dev/null +++ b/src/basis/doc/api @@ -0,0 +1,138 @@ + + + + Program main + + ---------------------- + + fix rtdb for arrays of characters + + + ---------------------- + + context management + + + ---------------------- + + get/set coords,charges,tags,masses,zmat(?),ncenters, + + map 'geometry' -> name of geometry + + logical geom_load(rtdb, 'geometry', geom) + logical geom_store(rtdb, 'geometry', geom) + + ncent = geom_ncenter(geom) + call geom_tag(geom, icent, tag) + call geom_cent_coords(geom, icent, coords) + call geom_cent_charge(geom, icent, charge) + ... + call geom_cent_info(geom, icent, tag, coords, charge, mass, ...) + + logical geom_zmat_defined() + + nvariables = geom_zmat_nvars(geom) + nconstants .... + + call geom_cart_get(geom, all info) + call geom_cart_set(geom, all info) + + call geom_zmat_get + call geom_zmat_set + + print + + + Also on the DB + + - list of known geometry names + + + ---------------------- + + map 'mo basis' -> name of basis descriptor + + ---------------------- + + logical basis_load(name_of_basis_descriptor, geom, basis) + nbasis_func = basis_nfunc(basis) + nbasis_shell = basis_nshell(basis) + natoms / basis_centers = + map atom/center<->shell<->bf + get/set exponents/contraction coeffs + shell info (angular, gcontract, spherical/cart) + highest ang. mom. + print + load/store + + On the data-base is + + - list of known basis set names + - + + ---------------------- + + Cannot tweak geometry or basis between init/term calls + +... control + int_initialize(geom, num_basis, basis_array) : generate internal int structures +................................................................................. +# not needed if batmol writes to rtdb properly + int_initialize_tape10 () : generate internal int structures (batmol?) +................................................................................. + int_terminate() : throw away internal int structures + int_print_known_basis() + int_set_eri_timing() + int_report_eri_timings() + int_mem(max1e, maxg, mscratch_1e, mscratch_2e) + int_mem_one(max1e, mscratch_1e) + int_mem_4(maxg, mscratch_2e) + int_mem_3(max3, mscratch_3_2e) + int_mem_2(max2, mscratch_2_2e) + int_mem_3ov(max3ov, mscratch_3ov) + +... two electron +. 4 center 2e integrals + eri = + int_two_4(bra_basis, ket_basis, ish, jsh, ksh, lsh, lscr, + scr, eri) + lab_two_4(bra_basis, ket_basis, ish, jsh, ksh, lsh, zerotol, + canonicalize, eri, nints, ilab, jlab, klab, llab) + +. 3 center 2e integrals + eri = + int_two_3 (bra_basis, ket_basis, ish, jsh, ksh, lscr, scr, eri) + lab_two_3 (bra_basis, ket_basis, canonical_bra, canonical_both, ish, jsh, ksh, zerotol, + eri, nints, ilab, jlab, klab) + +. 2 center 2e integrals + eri = + int_two_2 (bra_basis, ket_basis, ish, jsh, lscr, scr, eri) + lab_two_2 (bra_basis, ket_basis, canonical_both, ish, jsh, zerotol, lscr, scr, eri, + nints, ilab, jlab) + +... one electron integrals + int_one_ke_basic (i_basis, j_basis, ish, jsh, lscr, scr, T) + int_one_pe_basic (i_basis, j_basis, ish, jsh, lscr, scr, V) + int_one_ov_basic (i_basis, j_basis, ish, jsh, lscr, scr, S) + int_one_h1_basic (i_basis, j_basis, ish, jsh, lscr, scr, H1) + int_one_all_basic(i_basis, j_basis, ish, jsh, lscr, scr, S, T, V) + lab_one_ke (i_basis, j_basis, ish, jsh, zerotol, ilab, jlab, T, numt) + lab_one_pe (i_basis, j_basis, ish, jsh, zerotol, ilab, jlab, V, numv) + lab_one_ov (i_basis, j_basis, ish, jsh, zerotol, ilab, jlab, S, nums) + lab_one_h1 (i_basis, j_basis, ish, jsh, zerotol, ilab, jlab, H1, numh1) + lab_one_all(i_basis, j_basis, ish, jsh, zerotol, ilab, jlab, S, T, V, numstv) + + one_3c_int = + int_one_3ov(i_basis, j_basis, k_basis, ish, jsh, ksh, lscr, + scr, OV3) + lab_one_3ov(i_basis, j_basis, k_basis, ish, jsh, ksh, zerotol, + OV3, ilab, jlab, klab, numov3) + + + int_mpole(i_basis, j_basis, Lvalue, ish, jsh, lscr, scr, MPINTS) + lab_mpole(i_basis, j_basis, Lvalue, ish, jsh, MPINTS, ilab, jlab, zerotol) + + + periodic versions (with k vector) + ---------------------- + \ No newline at end of file diff --git a/src/basis/doc/basis.doc b/src/basis/doc/basis.doc new file mode 100644 index 0000000..e9fef9f --- /dev/null +++ b/src/basis/doc/basis.doc @@ -0,0 +1,149 @@ +/* The basis set objects are written in C. + +Proposal for basis set objects (rjh/rak) + + + 1) Currently have only general and segmented contractions of + primitive gaussians but other basis sets should be anticipated + + 2) The whole GTO basis is either cartesian or spherical harmonic + + 3) Basis functions are associated with atomic tags, not coordinates, + the tags providing the connection to a geometry + + 4) All basis functions associated with an 'atomic' center will be + numbered consecutively + +5) General Basis Set Class: + +**** Attributes: +Basis_type: Contracted Gaussian + or pseudo-potentails + or plane wave + or .?.?.?.?. + +if (Basis_type.eq.1) (sub class definition) + number_of_tags: number of tags with information to be given/retrieved. + (NOTE: generally equal to the number of centers to be + defined by the geometry object.) + cartesian: is it cartesian or spherical (transformed). + nprim_tot:: total number of primitive gaussians. + ncoeff_tot:: total number of contractraction coeffs + nshell_tot:: total number of shells (in the normal sense). + nbf_tot:: total number of basis functions (in the normal sense). + + + + for each (tag (1 .. number_of_tags) (a.k.a. center)) + tag: name of atomic center (o, bond_function, ghost center) + contraction_type: Segmented or General? + (note: basis sets may have mixed segmented and + general contracted centers) + ngen: =1 (segmented) >1 (general). + nshell: number of shells for this tag (in normal sense). + :nGshell: number of generally contracted shells. + (what is the limit?? tradeoff memory vs cpu) + nbf_on_tag: number of basis functions for this tag. + :nbf_cart: number of cartesian basis functions + (note: evaluation most likely always in cartesians) + :nbf_sph: number of spherical basis functions. + nprim: number of primitives in contraction. + + for each (contraction set) [general or segmented] + type basis function type = GTO (redundant??) + L angular momentum s,p,d = 0, 1, 2 + Ltype =0 use only angular momentum L + =1 implies use of all angular momenta up to L + e.g., sp shells (like gaussian) or + spd shells (Rydberg, bond functions) + num_cnt number of contractions coefs (always=1 for segmented) + nbf number of basis functions in contraction (external view) + :nbf_cart: number of cartesian basis functions in contraction + :nbf_sph: number of spherical basis functions in contraction + nprim number of primitives in contraction set + coef(nprim,num_cnt) contraction coefs + ex(nprim) exponents + + +proposal: (some of what we need to decide!!) +. above atributes that are :attribute: are to be used only by the api + and integral routines. +. attributes that are atribute:: are derived some how. + + +other pointer arrays etc can be defined/derived from this information +and the goemetry object and thus are application dependent. There is +no requirement that these pointer arrays match across applications/ +modules/libraries. Mappings to the final integral code could be +supplied by the api. The major hash will be to determine what is +defined a priori and what is derived information. e.g., the total +number of basis functions for a basis: is fixed but for a +molecular or periodic system it is unknown until the geometry object +defines the scope. + +else + it ain't been defined yet. +endif + +**** Operations: (lean and mean) +query_on: scope_set, number_of_tags, cartesian, nprim_tot, ncoeff_tot, nbf_tot etc. +open: +close: +define: (later not now). +set_scope: + + + 6) For compact and portable representation in the database this is + compacted into five entries. + + a) dimension information + + b) character information + + c) pointer information + + d) integer information + + e) real information + + 7) All basis set info is named as if components of a basis module + so all names are of the form + + basis:: ... + + 8) A data base entry basis:list contains a list of the names + of all basis sets in the database so that it is easy to + examine what is in the database + + 9) a mixed basis set can be a sum of two basis sets object subclasses?? + e.g., planewave + contracted gaussian + pseudo-potential + contracted gaussian. + + + +objects: + basis set --> name --> on rtdb +operations: + ---------------------- + + map 'mo basis' -> name of basis descriptor + + ---------------------- + + logical basis_load(name_of_basis_descriptor, geom, basis) + nbasis_func = basis_nfunc(basis) + nbasis_shell = basis_nshell(basis) + natoms / basis_centers = + map atom/center<->shell<->bf + get/set exponents/contraction coeffs + shell info (angular, gcontract, spherical/cart) + highest ang. mom. + print + load/store + + On the data-base is + + - list of known basis set names + - + +*/ \ No newline at end of file diff --git a/src/basis/doc/basis.output b/src/basis/doc/basis.output new file mode 100755 index 0000000..9c9b9ac --- /dev/null +++ b/src/basis/doc/basis.output @@ -0,0 +1,139 @@ + SI 0 + S 20 1.00 + 3948000.00000000 0.00000204 + 591100.00000000 0.00001584 + 134500.00000000 0.00008336 + 38120.00000000 0.00035136 + 12460.00000000 0.00127660 + 4504.00000000 0.00415191 + 1758.00000000 0.01230300 + 729.10000000 0.03331020 + 318.00000000 0.08098450 + 144.60000000 0.17029000 + 67.97000000 0.28687900 + 32.82000000 0.33034000 + 16.03000000 0.19660200 + 7.39600000 0.03545350 + 3.66100000 -0.00053520 + 1.82300000 0.00161465 + 0.91470000 -0.00037274 + 0.33930000 0.00014623 + 0.15000000 -0.00007894 + 0.06438000 0.00001928 + S 20 1.00 + 3948000.00000000 -0.00000054 + 591100.00000000 -0.00000422 + 134500.00000000 -0.00002218 + 38120.00000000 -0.00009360 + 12460.00000000 -0.00034012 + 4504.00000000 -0.00111061 + 1758.00000000 -0.00330878 + 729.10000000 -0.00911602 + 318.00000000 -0.02287900 + 144.60000000 -0.05171190 + 67.97000000 -0.09990910 + 32.82000000 -0.15274700 + 16.03000000 -0.12750800 + 7.39600000 0.09469630 + 3.66100000 0.41403600 + 1.82300000 0.46793400 + 0.91470000 0.17392700 + 0.33930000 0.00843895 + 0.15000000 -0.00099807 + 0.06438000 0.00036210 + S 20 1.00 + 3948000.00000000 0.00000014 + 591100.00000000 0.00000108 + 134500.00000000 0.00000569 + 38120.00000000 0.00002395 + 12460.00000000 0.00008724 + 4504.00000000 0.00028416 + 1758.00000000 0.00084984 + 729.10000000 0.00233527 + 318.00000000 0.00590466 + 144.60000000 0.01334610 + 67.97000000 0.02628890 + 32.82000000 0.04074260 + 16.03000000 0.03614760 + 7.39600000 -0.03039230 + 3.66100000 -0.13596100 + 1.82300000 -0.25014400 + 0.91470000 -0.15805000 + 0.33930000 0.36965500 + 0.15000000 0.61771800 + 0.06438000 0.22251400 + S 1 1.00 + 0.91470000 1.00000000 + S 1 1.00 + 0.33930000 1.00000000 + S 1 1.00 + 0.15000000 1.00000000 + S 1 1.00 + 0.06438000 1.00000000 + P 12 1.00 + 1780.00000000 0.00020121 + 421.80000000 0.00174937 + 136.70000000 0.00948141 + 51.81000000 0.03723130 + 21.60000000 0.11076300 + 9.56300000 0.23793300 + 4.35000000 0.35369100 + 2.00600000 0.32883900 + 0.92050000 0.13237300 + 0.35000000 0.01033000 + 0.13810000 -0.00015031 + 0.05338000 0.00026581 + P 12 1.00 + 1780.00000000 -0.00004272 + 421.80000000 -0.00037704 + 136.70000000 -0.00202240 + 51.81000000 -0.00812833 + 21.60000000 -0.02422720 + 9.56300000 -0.05438250 + 4.35000000 -0.07990510 + 2.00600000 -0.08889580 + 0.92050000 0.01839970 + 0.35000000 0.33509600 + 0.13810000 0.53228800 + 0.05338000 0.25437400 + P 1 1.00 + 0.92050000 1.00000000 + P 1 1.00 + 0.35000000 1.00000000 + P 1 1.00 + 0.13810000 1.00000000 + P 1 1.00 + 0.05338000 1.00000000 + D 1 1.00 + 0.12600000 1.00000000 + D 1 1.00 + 0.32100000 1.00000000 + D 1 1.00 + 0.81700000 1.00000000 + D 1 1.00 + 2.08200000 1.00000000 + F 1 1.00 + 0.16900000 1.00000000 + F 1 1.00 + 0.34100000 1.00000000 + F 1 1.00 + 0.68800000 1.00000000 + G 1 1.00 + 0.32000000 1.00000000 + G 1 1.00 + 0.70500000 1.00000000 + H 1 1.00 + 0.58300000 1.00000000 + S 1 1.00 + 0.02600000 1.00000000 + P 1 1.00 + 0.01920000 1.00000000 + D 1 1.00 + 0.04680000 1.00000000 + F 1 1.00 + 0.07350000 1.00000000 + G 1 1.00 + 0.15100000 1.00000000 + H 1 1.00 + 0.32300000 1.00000000 + **** \ No newline at end of file diff --git a/src/basis/doc/robert.doc b/src/basis/doc/robert.doc new file mode 100644 index 0000000..783d62e --- /dev/null +++ b/src/basis/doc/robert.doc @@ -0,0 +1,218 @@ + + +1) Minimize implementation effort + +2) Simplify data structures so that are flattened + more readily + +3) Enable local integral routines to work directly + from API interface and/or internal data structures + +4) Store info in the database to avoid having a + zillion small files floating around + + +In the database we store just the basis set description +(i.e., the atomic basis sets for the unique atom tags) +in as simple a format as possible + +In core, we have in addition mapping arrays that build +the basis set from the geometry and the basis set description + + +How to store the atomic basis set compactly, but so that +it is readily stored and efficiently used? + + The integral routines will be given basis set handles and + shell indices. These will be used to lookup + the shell info (l-value, ngen, nprim) and find pointers + to the contraction info. Since Fortran cannot have pointers + returned to it from a C interface we have to either store + the stuff both on the C and Fortran sides, or do it + all in Fortran (I know, double ugh). I see no point + in doing things twice. + + Since we are stuck with F77 we have no structures and + are back using simple offsets etc. This actually makes + storing the info externally easier since the internal + representation is flat. + + +Detailed data structures ... derive from their usage by your +integral routines. + + int_2e_4c(ibasis, jbasis, ish, jsh, ksh, lsh, ...) + + check basis handles + + get info (type, nprim, ngen, coords) on each shell + + find pointers to coeffs/exponents for each shell + (this implies that they are stored packed into a + single array and we have offsets stored) + + branch to the fastest routine depending on if generally contracted, + the angular momentum, if it is an sp shell, ... + + in your API + + call the primitive evaluation routine with explicit + coord/coeff/exponents + + + So it seems that we have very similar data structures to the + present int.h, except that the basis info is only stored for + unique atom types + + Now do the mapping in detail + + + if (ibasis .le.0 .or. ibasis .gt. nbasis) call errquit(...) + + if (ish .le. 0 .or. ish .gt. nshell(ibasis)) call errquit(...) + + iuniq = shell_uniq(ish, ibasis) ... map shell to no. of the shell info + for unique tags only + + itype = shell_type(iuniq, ibasis) (1, 2, 3 for s, p, d + -1, -2, ... for sp, spd, ... shells) + + iprim = shell_nprim(iuniq, ibasis) + + igen = shell_nprim(iuniq, ibasis) + + iexpnt= shell_expt(iuniq, ibasis) ... offset in exp(1, ibasis) where + this shells exponents start + + icoeff= shell_cofpt(iuniq, ibasis) ... offset in coeff(1, ibasis) .... + + + icent= shell_cent(ish, ibasis) ... center no. for this shell to get coords + (for efficiency should grab the + coords from the geometry) + + + Should be rolling at this point. + + Also need the following arrays to support the other basis set + routines + + cent_to_sh(1:2, icent, ibasis) (contains hi-lo) + cent_to_bf(1:2, icent, ibasis) + sh_to_bf(1:2, ish, ibasis) + + + The info about each shell is simply + + integer type, nprim, ngen + real coeff(nprim,ngen), expnt(nprim) + + + Thus, the atomic basis set is just + + integer nshell, nprim_tag, ncoeff_tag + integer type(nshell), nprim(nshell), ngen(nshell), + cofpt(nshell), expt(nsehll) + real coeff(ncoeff_tag), expnt(nprim_tag) + + + For external storage this can be compactly represented as + ... and there is no reason why the data cannot be also used + this way (so that coefpt and expt provide offsets into rdata) + + integer dim_info(3) + integer idata(5*nshell) + real rdata(ncoeff_tag+nprim_tag) + + (the rtdb can automatically allocate the MA arrays and read into them) + + These could be stored on the rtdb as + + basis:basis_name:tag:dim_info + basis:basis_name:tag:idata + basis:basis_name:tag:rdata + + along with a summary of all unique tag info + + integer nshell_total, nprim_total, idata_total, rdata_total + + basis:basis_name:dim_info -> integer dim_info(4) + + + + However, we can make things even easier by storing the whole + damn lot in one data structure since it will always be possible + to store info on the unqiue atom centers (even if the whole + periodic table is in there!). Thus, my recomendation is that + the data base contain the following + + basis:basis_name:dim_info integer + basis:basis_name:tags character + basis:basis_name:tdata integer + basis:basis_name:idata integer + basis:basis_name:rdata double precision + + Where + + dim_info(1) -> nshell_uniq_total = total no. of shells on the unique tags + dim_info(2) -> nprim_uniq_total = total no. of prims on the unique tags + dim_info(3) -> idata_uniq_total = total length of idata + dim_info(4) -> idata_uniq_total = total length of rdata + dim_info(5) -> ntags_uniq = no. of unique tags + + tags(1:ntags_uniq) = character array of tags (cannot be allocated + using MA !!) + + tdata(1, itag_uniq) = first unique shell on this tag + tdata(2, itag_uniq) = last last shell on this tag + + idata(1, ish_uniq) = type of shell + idata(2, ish_uniq) = nprim in shell + idata(3, ish_uniq) = ngen of shell + idata(4, ish_uniq) = offset into rdata for coeffs + idata(5, ish_uniq) = offset into rdata for exponents + idata(6, ish_uniq) = no. of bf in this shell + + + + To load this lot into core and build the data structures + on the fly : + + logical function basis_load(rtdb, name, igeom, ibasis) + + 0) look for translations of name within the current or higher + context using context_rtdb_match(). With the name or available + translation look for basis:basis_name:dim_info ... if this is there + then the basis set is defined. Can adopt a default at this + point if desired. Check that have statically allocated enuf + space to read in the unique tags. + + rtdb_cget( tags ) + rtdb_ma_get (tdata, rdata, idata) + + 1) Get tags/coords info from the geometry (note .. only one geometry + being used by the integrals at a time ... I would suggest that + the geometry handle be removed from the int_init() call and + be stored internal to each basis sets structure ... this then + gives us a mechanism to compute integrals between different + geometries (this sounds worth thinking about more)). + + 2) Loop thru centers checking that have a basis defined for that + tag and accumulate the no. of shells and basis functions. + At same time build map from atoms to shells and bf and + map from shells to unique shell no. + + +Done. + +How this info gets onto the database is another problem. I would +suggest that the input program provides the info in nearly this form +to a basis set routine for output to the database. Since the input +routines want to be very general it's best to let them worry about +the details and live with a very simple basis set interface. We also +need to consider how to handle plane waves, giaos etc ... let's talk +about this and also to Jeff about giaos before casting this in +FORTRAN. I think that the above will suffice for the GTO basis +sets and we can add additional RTDB entries for the plane waves etc. + +Robert \ No newline at end of file diff --git a/src/basis/geobasmapP.h b/src/basis/geobasmapP.h new file mode 100644 index 0000000..b6c5b97 --- /dev/null +++ b/src/basis/geobasmapP.h @@ -0,0 +1,29 @@ +#ifndef _GEOBASMAPP_H +#define _GEOBASMAPP_H +/* + NOTE: this MUST follow basP.fh in the include order + + these are all in core + mapping arrays atoms <-> contr <-> bfn (maybe add shells later) + + contraction -> unique_contr :: ibs_cn2ucn(ncont,nbasis) + contraction -> center_number :: ibs_cn2ce (ncont,nbasis) + center -> unique_center :: ibs_ce2uce(nat,nbasis) + contraction -> basis function range :: ibs_cn2bfr(2,ncont,nbasis) + centers -> contraction range :: ibs_ce2cnr(2,nat,nbasis) +*/ +#ifdef __cplusplus +extern "C" { +#endif + int ibs_cn2ucn(int ncont, int nbasis); + int ibs_cn2ce(int ncont, int nbasis); + int ibs_ce2uce(int nat, int nbasis); + int ibs_cn2bfr(int ncont, int nbasis); + int ibs_ce2cnr(int nat, int nbasis); + + int ncont_tot_gb, nprim_tot_gb, nbf_tot_gb, ibs_geom; +#ifdef __cplusplus +} +#endif + +#endif // _GEOBASMAPP_H diff --git a/src/basis/getlibr.py b/src/basis/getlibr.py deleted file mode 100755 index e8ae321..0000000 --- a/src/basis/getlibr.py +++ /dev/null @@ -1,103 +0,0 @@ -#!/usr/bin/python3 -# This script downloads the basis set library data from www.basissetexchange.org -# into the directory $NWCHEM_TOP/src/basis/libraries.bse -# To run, cd $NWCHEM_TOP/src/basis/libraries.bse/ && ../getlibr.py -# this will update the content of $NWCHEM_TOP/src/basis/libraries.bse -# To use the updates library, set the env. variable NWCHEM_BASIS_LIBRARY=$NWCHEM_TOP/src/basis/libraries.bse/ -# Requires the installation of the python env. from -# https://github.com/MolSSI-BSE/basis_set_exchange -# e.g. python3 -m pip install --user basis_set_exchange -# See https://molssi-bse.github.io/basis_set_exchange/ -# -# names changed -# def2-universal-jfit was weigend_coulomb_fitting -# dgauss-a1-dftjfit was dgauss_a1_dft_coulomb_fitting -# dgauss-a2-dftjfit was dgauss_a2_dft_coulomb_fitting - -import basis_set_exchange as bse -from datetime import datetime -today = datetime.now().isoformat(timespec='minutes') -print(today) -all_bs = bse.get_all_basis_names() -md = bse.get_metadata() -summary_file = open('summary.txt','w') - -def writebs(md, bas_name, summary_file, get_aux=0): - md_bas_name = bas_name.lower() - md_bas_name = md_bas_name.replace("*","_st_") - md_bas_name = md_bas_name.replace("/","_sl_") - print(' md_bas_name '+md_bas_name+"\n") - print(' bas_name '+bas_name+"\n") - version_bs = md[md_bas_name]['latest_version'] - elements_list = md[md_bas_name]['versions'][version_bs]['elements'] - #open file - # get rid of asterisks - file_name = bas_name.replace("*","s") - #get rid of parenthesis - file_name = file_name.replace("(","") - file_name = file_name.replace(")","") - #replace commas with underscore - file_name = file_name.replace(",","_") - #replace whitespace with underscore - file_name = file_name.replace(" ","_") - #replace forward slash with underscore - file_name = file_name.replace("/","_") - #lowercase - file_name = file_name.lower() - if get_aux==1: - file_name = file_name + "-autoaux" - print(' file name is '+file_name+"\n") - output_file = open(file_name,'w') - output_file.write('# BSE Version '+bse.version()+'\n') - output_file.write('# Data downloaded on '+today+'\n') - - if get_aux==0: - output_file.write('# '+bas_name+' version number '+version_bs+'\n') - output_file.write('# Description: '+md[md_bas_name]['description']+'\n') - output_file.write('# Role: '+md[md_bas_name]['role']+'\n') - output_file.write('# '+bse.get_references(bas_name,fmt='txt').replace('\n','\n# ')) - output_file.write('# \n') - elif get_aux==1: - output_file.write('# '+bas_name+' version number '+version_bs+' AutoAux \n') - output_file.write('# Role: JK Fitting \n') - output_file.write('# Stoychev GL, Auer AA, Neese F. \n# Automatic Generation of Auxiliary Basis Sets.\n# J Chem Theory Comput. 2017 Feb 14;13(2):554-562.\n# doi: 10.1021/acs.jctc.6b01041.\n') - output_file.write('# \n') - - n_elements=0 - for element in elements_list: - n_elements = n_elements + 1 - if get_aux==1: - summary_file.write('Basis set \"'+bas_name+'-autoaux\" (number of atoms '+str(n_elements)+')\n') - else: - summary_file.write('Basis set \"'+bas_name+'\" (number of atoms '+str(n_elements)+')\n') - for element in elements_list: - #element='h' - try: - bs_str=bse.get_basis(bas_name, header=False, elements=element, fmt='nwchem', optimize_general=True, uncontract_general=True, get_aux=get_aux) - except: -# print("failed for"+element) - pass - else: - bs_str=bs_str.replace("BASIS","basis") - bs_str=bs_str.replace("END","end") - bs_str=bs_str.replace("PRINT","") - element_str=bse.misc.compact_elements([element]) - if get_aux==1: - bs_str=bs_str.replace("ao basis",element_str+"_"+bas_name+"-autoaux") - else: - bs_str=bs_str.replace("ao basis",element_str+"_"+bas_name) - #ECP - bs_str=bs_str.replace("ECP","ecp \""+element_str+"_"+bas_name+"\"") - output_file.write(bs_str) - # - print(bas_name+" "+element_str) - return - -for bas_name in all_bs: - md_bas_name = bas_name.lower() - md_bas_name = md_bas_name.replace("*","_st_") - md_bas_name = md_bas_name.replace("/","_sl_") - writebs(md, bas_name, summary_file) - if md[md_bas_name]['role'] == 'orbital': - writebs(md, bas_name, summary_file, get_aux=1) -print("end") \ No newline at end of file diff --git a/src/basis/newbasis.c b/src/basis/newbasis.c new file mode 100644 index 0000000..96869f5 --- /dev/null +++ b/src/basis/newbasis.c @@ -0,0 +1,11 @@ +#include + +void bas_dummmmmm() { + int i; + i = 0; +} + +int bas_print_known(FILE *rtdb) { + return 0; +} + diff --git a/src/basis/testbasis.c b/src/basis/testbasis.c new file mode 100644 index 0000000..d9190ab --- /dev/null +++ b/src/basis/testbasis.c @@ -0,0 +1,170 @@ +#include "bas.h" +#include "rtdb.h" +#include "geom.h" + +#include +#include + +int main() { + FILE *rtdb, *geom, *basis; + int ngen, nprim, iang; + int ncenters, sphcart, i, j; + char drivtags[20][16]; + double coords[3][20], charge[20]; + double exp[400], coeff[400]; + bool status; + double expnt_new[3] = {1.0, 2.0, 3.0}; + double coeff_new[4][3] = { + {-1.0, -2.0, -3.0}, + {0.0, -4.0, -5.0}, + {-6.0, 0.0, -7.0}, + {-8.0, -9.0, 0.0} + }; + + if (!ma_init(MT_DBL, -1, -1)) { + printf("Error initializing ma_init\n"); + return 99; + } + + status = rtdb_par_open("shit.rtdb", "unknown", &rtdb); + + printf("rtdb handle %d\n", rtdb); + + status = bas_321g_load(&rtdb); + + if (!geom_create(&geom, "321g:1-20")) { + printf("Error getting geometry handle\n"); + return 1; + } + + ncenters = 3; + // oxygen + strcpy(drivtags[0], "O"); + coords[0][0] = 0.0; + coords[1][0] = 0.0; + coords[2][0] = 0.0; + charge[0] = 8.0; + // hydrogen 1 + strcpy(drivtags[1], "H"); + coords[0][1] = 1.0; + coords[1][1] = 1.0; + coords[2][1] = 1.0; + charge[1] = 1.0; + // hydrogen 2 + strcpy(drivtags[2], "H"); + coords[0][2] = -1.0; + coords[1][2] = -1.0; + coords[2][2] = -1.0; + charge[2] = 1.0; + + if (!geom_cart_set(&geom, ncenters, drivtags, coords, charge)) { + printf("geom_cart_set fail\n"); + return 1; + } else { + status = geom_print(&geom); + } + + basis = 0; + if (!bas_create(&basis, "3211-20")) { + printf("Error getting basis handle\n"); + return 1; + } + + basis = 0; + if (!bas_create(&basis, "321g1-20")) { + printf("Error getting second basis handle\n"); + return 1; + } + + basis = 0; + if (!bas_create(&basis, "321g:1-20")) { + printf("Error getting third basis handle\n"); + return 1; + } + + status = bas_rtdb_load(&rtdb, &geom, &basis, "321g:1-20"); + status = bas_print(&basis); + status = gbs_map_print(&basis); + + status = bas_continfo(&basis, 1, false, &nprim, &ngen, &sphcart); + printf("f:query: nprim cont 1 %d\n", nprim); + printf("f:query: ngen cont 1 %d\n", ngen); + printf("f:query: sphcart cont 1 %d\n", sphcart); + + status = bas_get_exponent(&basis, 1, false, exp); + status = bas_get_coeff(&basis, 1, false, coeff); + printf("exponents and coefficients\n"); + for (i = 0; i < nprim; i++) { + for (j = 0; j < ngen; j++) { + printf("%lf ", coeff[i + j * nprim]); + } + printf("\n"); + } + + status = bas_continfo(&basis, 1, true, &nprim, &ngen, &sphcart); + printf("t:query: nprim cont 1 %d\n", nprim); + printf("t:query: ngen cont 1 %d\n", ngen); + printf("t:query: sphcart cont 1 %d\n", sphcart); + + status = bas_get_exponent(&basis, 1, true, exp); + status = bas_get_coeff(&basis, 1, true, coeff); + printf("exponents and coefficients\n"); + for (i = 0; i < nprim; i++) { + for (j = 0; j < ngen; j++) { + printf("%lf ", coeff[i + j * nprim]); + } + printf("\n"); + } + + exp[0] = 565.6589; + coeff[0] = 6.021023; + status = bas_set_exponent(&basis, 1, true, exp, nprim + 1); + status = bas_set_coeff(&basis, 1, true, coeff, nprim * ngen + 1); + status = bas_set_exponent(&basis, 1, true, exp, nprim); + status = bas_set_coeff(&basis, 1, true, coeff, nprim * ngen); + + status = bas_continfo(&basis, 1, true, &nprim, &ngen, &sphcart); + printf("modified\n"); + printf("t:query: nprim cont 1 %d\n", nprim); + printf("t:query: ngen cont 1 %d\n", ngen); + printf("t:query: sphcart cont 1 %d\n", sphcart); + + status = bas_get_exponent(&basis, 1, true, exp); + status = bas_get_coeff(&basis, 1, true, coeff); + printf("exponents and coefficients\n"); + for (i = 0; i < nprim; i++) { + for (j = 0; j < ngen; j++) { + printf("%lf ", coeff[i + j * nprim]); + } + printf("\n"); + } + + // Try adding new contractions on an existing center + printf("adding 3*3 d function on H\n"); + if (!bas_add_ucnt(basis, "H", 2, 3, 3, expnt_new, coeff_new, 4)) { + printf(" basis_add_ucnt failed"); + } + if (!bas_print(&basis)) { + printf(" print ???"); + } + + // Try adding new contractions on a new center + printf("adding 2*3 g function on Cl\n"); + if (!bas_add_ucnt(basis, "Cl", 4, 2, 3, expnt_new, coeff_new, 4)) { + printf(" basis_add_ucnt failed"); + } + if (!bas_print(&basis)) { + printf(" print ???"); + } + + printf("bas_print_all\n"); + status = bas_print_all(); + bas_err_info("who who who"); + + status = bas_high_angular(&basis, &iang); + printf("high angular momentum %d\n", iang); + status = bas_version(); + + printf("testbasis done\n"); + return 0; +} diff --git a/src/config/makefile.h b/src/config/makefile.h new file mode 100644 index 0000000..522dd7b --- /dev/null +++ b/src/config/makefile.h @@ -0,0 +1,168 @@ + +# $Id: makefile.h,v 1.1.1.1 1994-03-29 06:44:24 d3g681 Exp $ + +# Common definitions for all makefiles ... these can be overridden +# either in each makefile by putting additional definitions below the +# include statement, or on the command line + + +# +# Set TOPDIR to point to your top-level directory that contains +# src, lib, config, ... (SRCDIR, etc., are derived from TOPDIR) +# + TOPDIR = /msrc/home/d3g681/allnew + SRCDIR = $(TOPDIR)/src + LIBDIR = $(TOPDIR)/lib + BINDIR = $(TOPDIR)/bin + INCDIR = $(TOPDIR)/src/include + +# +# Define TARGET to be the machine you wish to build for +# (one of SUN, IPSC, KSR) +# + TARGET = SUN + +# +# Define SUBDIRS to be list of subdirectories of SRC to be made +# +# The include directory should be first so that the include +# files are all present and correct before any compilation +# + SUBDIRS = include global db rtdb basis inp util geom input ma tcgmsg + +# +# Define LIBPATH to be paths for libraries that you are linking in +# from precompiled sources and are not building now. These libraries +# will be searched AFTER anything you are building now. +# e.g. LIBPATH = -L/msrc/proj/mss/lib +# + LIBPATH = + +# +# Define INCPATH to be directories to get includes for +# libraries that you are not building now. These directories +# will be searched AFTER anything you are building now. +# + INCPATH = + + +########################################################## +# # +# Should NOT need to modify below here unless porting to # +# a new machine or changing compiler options # +# # +########################################################## + +# !!!! Only the SUN version is up to date !!!!! + +ifeq ($(TARGET),SUN) +# +# Sun running SunOS +# + FC = f77 + CC = gcc + AR = ar + RANLIB = ranlib + SHELL = /bin/sh + MAKE = make + MAKEFLAGS = -j 2 + INSTALL = echo $@ is built + + FOPT = -g -u -Nl99 + FOPT_REN = $(FOPT) + COPT = -g + FLDOPT = $(FOPT) + CLDOPT = $(COPT) + INCLUDES = -I. $(LIB_INCLUDES) -I$(INCDIR) $(INCPATH) + WARNINGS = -Wall +#-Wshadow -Wcast-qual -Wwrite-strings -Wpointer-arith + DEFINES = -DSUN $(LIB_DEFINES) + FFLAGS = $(FOPT) $(INCLUDES) $(DEFINES) + CFLAGS = $(COPT) $(INCLUDES) $(DEFINES) $(WARNINGS) + ARFLAGS = rcv + + LIBS = -L$(LIBDIR) $(LIBPATH) \ + -linput -lgeom -lbasis -lutil -lglobal -lrtdb -ldb -linp \ + -lutil -lma -ltcgmsg + + EXPLICITF = FALSE +endif + +ifeq ($(TARGET),IPSC) +# +# DELTA/IPSC running NX +# + FC = if77 + CC = icc + CPP = /usr/lib/cpp + AR = ar860 + + RANLIB = echo + SHELL = /bin/sh + INSTALL = rcp $@ delta2: + FOPT = -O2 -Knoieee -Mquad -node -Minline=100 + FOPT_REN = -O2 -Knoieee -Mquad -Mreentrant -Mrecursive -node + COPT = -O2 -Knoieee -Mreentrant -node + INCLUDES = -I. -I$(SRCDIR)/rtdb -I$(SRCDIR)/global -I$(SRCDIR)/tcgmsg -I$(SRCDIR)/ints \ + -I$(SRCDIR)/util -I$(SRCDIR)/ma -I$(SRCDIR)/db -I$(SRCDIR)/tcgmsg/ipcv4.0 + DEFINES = -DNX -DIPSC -DNO_BCOPY $(LIB_DEFINES) +# -DGA_TRACE + FFLAGS = $(FOPT) + CFLAGS = $(COPT) $(INCLUDES) $(DEFINES) + MAKEFLAGS = -j 2 + FLDOPT = $(FOPT) -node + CLDOPT = $(COPT) -node + ARFLAGS = rcv + LIBS = $(SRCDIR)/input/libinput.a \ + $(SRCDIR)/ddscf/libddscf.a \ + $(SRCDIR)/ints/libints.a \ + $(SRCDIR)/rtdb/librtdb.a \ + $(SRCDIR)/db/libdb.a \ + $(SRCDIR)/global/libglobal.a \ + $(SRCDIR)/trace/libtrace.a \ + $(SRCDIR)/tcgmsg/ipcv4.0/libtcgmsg.a \ + $(SRCDIR)/util/libutil.a \ + $(SRCDIR)/ma/libma.a \ + $(SRCDIR)/peigs1.0/libpeigs.a \ + $(SRCDIR)/peigs1.0/liblapack.a \ + -lkmath + + EXPLICITF = TRUE +endif + + +ifeq ($(TARGET),IBM) +# +# IBM AIX .... NOT YET TESTED !!!!! +# +# FC = xlf +# CC = xlc +# AR = ar +# RANLIB = ranlib +# INSTALL = echo +# SHELL = /bin/sh +# FOPT = -g +# COPT = -g +# INCLUDES = -I. -I../ma +# DEFINES = -DTCGMSG +# FFLAGS = -qEXTNAME $(FOPT) +# FLDOPT = $(FOPT) -b rename:.exit_,.exit +# CFLAGS = $(COPT) $(INCLUDES) $(DEFINES) +# CLDOPT = $(COPT) +# ARFLAGS = rcv +# LIBS = ../tcgmsg/ipcv4.0/libtcgmsg.a ../ma/libma.a -lc +# EXPLICITF = TRUE +# +endif + +ifeq ($(EXPLICITF),TRUE) +# +# Needed on machines where FCC does not preprocess .F files +# with CPP to get .f files +# +.SUFFIXES: +.SUFFIXES: .o .s .c + +.c.o: + $(CC) $(CFLAGS) -c $*.c +endif \ No newline at end of file diff --git a/src/config/makelib.h b/src/config/makelib.h new file mode 100644 index 0000000..098a434 --- /dev/null +++ b/src/config/makelib.h @@ -0,0 +1,59 @@ +# $Id: makelib.h,v 1.1.1.1 1994-03-29 06:44:24 d3g681 Exp $ + +# +# A makefile for a library should +# +# 1) include ../config/makefile.h ... amoung other things this will +# define TARGET from which any machine dependent actions are driven +# 2) define LIBRARY as the name of the library to be made +# 3) define OBJ as the list of object files to be made +# 4) define HEADERS as the list of header/include files to be exported +# into the common include directory +# 5) optionally define LIB_TARGETS as any additional files made in +# this subdirectory that may need cleaning up +# 6) optionally define LIB_DEFINES as any additional defines for +# the C preprocessor +# 7) optionally define LIB_INCLUDES as any additional includes +# 8) include ../config/makelib.h +# 9) define any additional targets (e.g., test programs) +# +# E.g. +# +# include ../config/makefile.h +# +# OBJ = a.o b.o c.o +# LIBRARY = libsimple.a +# HEADERS = simple.h +# LIB_TARGETS = test.o test.x +# LIB_DEFINES = -DGOODBYE="\"Have a nice day\"" +# LIB_INCLUDES = -I../testdir +# +# include ../config/makelib.h +# +# test: test.o $(LIBRARY) +# $(CC) -o $@ $^ +# +# a.o b.o c.o test.o: simple.h +# + +$(LIBRARY): $(OBJ) + /bin/rm -f $@ + $(AR) $(ARFLAGS) $@ $(OBJ) + $(RANLIB) $@ + cp -p $(LIBRARY) $(LIBDIR) + +ifdef HEADERS +include_stamp: $(HEADERS) + cp -p $(HEADERS) $(INCDIR) + touch include_stamp +else +include_stamp: + touch include_stamp +endif + +clean: + /bin/rm -f $(LIBRARY) $(OBJ) core include_stamp $(LIB_TARGETS) + + +realclean: clean + /bin/rm -f *~ \#*\# \ No newline at end of file diff --git a/src/data/amber_q/ABE.frg b/src/data/amber_q/ABE.frg deleted file mode 100644 index 1db6ccd..0000000 --- a/src/data/amber_q/ABE.frg +++ /dev/null @@ -1,45 +0,0 @@ -# This is an automatically generated fragment file -# -$ABE - 20 1 1 0 -ABE - 1 C1 AC 3 0 0 1 1 -0.252626 0.000000 - 2 H1 H2 0 0 0 1 1 0.216755 0.000000 - 3 C2 CT 0 0 0 1 1 0.277475 0.000000 - 4 H2 H1 0 0 0 1 1 0.092812 0.000000 - 5 O2 OH 0 0 0 1 1 -0.608823 0.000000 - 6 HO2 HO 0 0 0 1 1 0.364969 0.000000 - 7 C3 CT 0 0 0 1 1 -0.146592 0.000000 - 82H3 HC 0 0 0 1 1 0.073592 0.000000 - 93H3 HC 0 0 0 1 1 0.073592 0.000000 - 10 C4 CT 0 0 0 1 1 0.153661 0.000000 - 11 H4 H1 0 0 0 1 1 0.042781 0.000000 - 12 O4 OH 0 0 0 1 1 -0.550610 0.000000 - 13 HO4 HO 0 0 0 1 1 0.362947 0.000000 - 14 C5 CT 0 0 0 1 1 0.114707 0.000000 - 15 H5 H1 0 0 0 1 1 0.062819 0.000000 - 16 OR OS 0 0 0 1 1 -0.276948 0.000000 - 17 C6 CT 0 0 0 1 1 -0.225880 0.000000 - 182H6 HC 0 0 0 1 1 0.075123 0.000000 - 193H6 HC 0 0 0 1 1 0.075123 0.000000 - 204H6 HC 0 0 0 1 1 0.075123 0.000000 - 1 2 - 1 3 - 1 16 - 3 4 - 3 5 - 3 7 - 5 6 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 14 - 12 13 - 14 15 - 14 16 - 14 17 - 17 18 - 17 19 - 17 20 diff --git a/src/data/amber_q/BNZ.frg b/src/data/amber_q/BNZ.frg deleted file mode 100644 index 39d8b1b..0000000 --- a/src/data/amber_q/BNZ.frg +++ /dev/null @@ -1,23 +0,0 @@ -# Fragment definition for benzene -$benzene - 12 1 1 0 -benzen - 1 C1 CA 0 0 0 1 1 -0.060000 0.000000 - 2 H1 HA 0 0 0 1 1 0.060000 0.000000 - 3 C2 CA 0 0 0 1 1 -0.060000 0.000000 - 4 H2 HA 0 0 0 1 1 0.060000 0.000000 - 5 C3 CA 0 0 0 1 1 -0.060000 0.000000 - 6 H3 HA 0 0 0 1 1 0.060000 0.000000 - 7 C4 CA 0 0 0 1 1 -0.060000 0.000000 - 8 H4 HA 0 0 0 1 1 0.060000 0.000000 - 9 C5 CA 0 0 0 1 1 -0.060000 0.000000 - 10 H5 HA 0 0 0 1 1 0.060000 0.000000 - 11 C6 CA 0 0 0 1 1 -0.060000 0.000000 - 12 H6 HA 0 0 0 1 1 0.060000 0.000000 - 1 3 5 7 9 11 1 - 1 2 - 3 4 - 5 6 - 7 8 - 9 10 - 11 12 diff --git a/src/data/amber_q/BTH.frg b/src/data/amber_q/BTH.frg deleted file mode 100644 index be37cbc..0000000 --- a/src/data/amber_q/BTH.frg +++ /dev/null @@ -1,28 +0,0 @@ -# This is an automatically generated fragment file -# -$BTH - 12 1 1 0 -BTH - 1 C1 CT 3 0 0 1 1 -0.021034 0.000000 - 22H1 HC 0 0 0 1 1 0.010517 0.000000 - 33H1 HC 0 0 0 1 1 0.010517 0.000000 - 4 C2 CT 0 0 0 1 1 -0.012697 0.000000 - 52H2 HC 0 0 0 1 1 0.006349 0.000000 - 63H2 HC 0 0 0 1 1 0.006349 0.000000 - 7 C3 CT 0 0 0 1 1 -0.024254 0.000000 - 82H3 HC 0 0 0 1 1 0.012127 0.000000 - 93H3 HC 0 0 0 1 1 0.012127 0.000000 - 10 C4 CT 4 0 0 1 1 -0.010029 0.000000 - 112H4 HC 0 0 0 1 1 0.005014 0.000000 - 123H4 HC 0 0 0 1 1 0.005014 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 7 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 diff --git a/src/data/amber_q/BTH.sgm b/src/data/amber_q/BTH.sgm deleted file mode 100644 index 895e2d9..0000000 --- a/src/data/amber_q/BTH.sgm +++ /dev/null @@ -1,129 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 12 11 18 21 0 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - CT -0.100000 0.000000 - 22H1 0 0 0 1 1 - HC 0.050000 0.000000 - 33H1 0 0 0 1 1 - HC 0.050000 0.000000 - 4 C2 0 0 0 1 1 - CT -0.100000 0.000000 - 52H2 0 0 0 1 1 - HC 0.050000 0.000000 - 63H2 0 0 0 1 1 - HC 0.050000 0.000000 - 7 C3 0 0 0 1 1 - CT -0.100000 0.000000 - 82H3 0 0 0 1 1 - HC 0.050000 0.000000 - 93H3 0 0 0 1 1 - HC 0.050000 0.000000 - 10 C4 4 0 0 1 1 - CT -0.100000 0.000000 - 112H4 0 0 0 1 1 - HC 0.050000 0.000000 - 123H4 0 0 0 1 1 - HC 0.050000 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 4 5 0 0 - 0.000000 0.00000E+00 - 5 4 6 0 0 - 0.000000 0.00000E+00 - 6 4 7 0 0 - 0.000000 0.00000E+00 - 7 7 8 0 0 - 0.000000 0.00000E+00 - 8 7 9 0 0 - 0.000000 0.00000E+00 - 9 7 10 0 0 - 0.000000 0.00000E+00 - 10 10 11 0 0 - 0.000000 0.00000E+00 - 11 10 12 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 4 5 0 0 - 0.000000 0.00000E+00 - 5 1 4 6 0 0 - 0.000000 0.00000E+00 - 6 1 4 7 0 0 - 0.000000 0.00000E+00 - 7 5 4 6 0 0 - 0.000000 0.00000E+00 - 8 5 4 7 0 0 - 0.000000 0.00000E+00 - 9 6 4 7 0 0 - 0.000000 0.00000E+00 - 10 4 7 8 0 0 - 0.000000 0.00000E+00 - 11 4 7 9 0 0 - 0.000000 0.00000E+00 - 12 4 7 10 0 0 - 0.000000 0.00000E+00 - 13 8 7 9 0 0 - 0.000000 0.00000E+00 - 14 8 7 10 0 0 - 0.000000 0.00000E+00 - 15 9 7 10 0 0 - 0.000000 0.00000E+00 - 16 7 10 11 0 0 - 0.000000 0.00000E+00 - 17 7 10 12 0 0 - 0.000000 0.00000E+00 - 18 11 10 12 0 0 - 0.000000 0.00000E+00 - 1 2 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 4 3 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 5 3 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 6 3 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 7 1 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 8 1 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 9 1 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 10 5 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 11 5 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 12 5 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 13 6 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 14 6 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 15 6 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 16 4 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 17 4 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 18 8 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 19 8 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 20 9 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 21 9 7 10 12 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/BTO.frg b/src/data/amber_q/BTO.frg deleted file mode 100644 index 5e0d4fe..0000000 --- a/src/data/amber_q/BTO.frg +++ /dev/null @@ -1,26 +0,0 @@ -# This is an automatically generated fragment file -# -$BTO - 11 1 1 0 -BTO - 1 C1 C 3 1 0 1 1 0.190650 0.000000 - 2 O1 O2 0 0 0 1 1 -0.340348 0.000000 - 3 C2 CT 0 0 0 1 1 -0.043202 0.000000 - 42H2 HC 0 0 0 1 1 0.059487 0.000000 - 53H2 HC 0 0 0 1 1 0.059487 0.000000 - 6 C3 CT 0 0 0 1 1 0.014628 0.000000 - 72H3 HC 0 0 0 1 1 0.039814 0.000000 - 83H3 HC 0 0 0 1 1 0.039814 0.000000 - 9 C4 CT 4 0 0 1 1 -0.003054 0.000000 - 102H4 HC 0 0 0 1 1 -0.008638 0.000000 - 113H4 HC 0 0 0 1 1 -0.008638 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 6 9 - 9 10 - 9 11 diff --git a/src/data/amber_q/BTO.sgm b/src/data/amber_q/BTO.sgm deleted file mode 100644 index f404384..0000000 --- a/src/data/amber_q/BTO.sgm +++ /dev/null @@ -1,115 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 11 10 16 18 0 0 1 1 - 0.000000 - 1 C1 3 1 0 1 1 - C 0.325525 0.000000 - 2 O1 0 0 0 1 1 - O2 -0.406899 0.000000 - 3 C2 0 0 0 1 1 - CT -0.111850 0.000000 - 42H2 0 0 0 1 1 - HC 0.096612 0.000000 - 53H2 0 0 0 1 1 - HC 0.096612 0.000000 - 6 C3 0 0 0 1 1 - CT -0.100000 0.000000 - 72H3 0 0 0 1 1 - HC 0.050000 0.000000 - 83H3 0 0 0 1 1 - HC 0.050000 0.000000 - 9 C4 4 0 0 1 1 - CT -0.100000 0.000000 - 102H4 0 0 0 1 1 - HC 0.050000 0.000000 - 113H4 0 0 0 1 1 - HC 0.050000 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 6 0 0 - 0.000000 0.00000E+00 - 6 6 7 0 0 - 0.000000 0.00000E+00 - 7 6 8 0 0 - 0.000000 0.00000E+00 - 8 6 9 0 0 - 0.000000 0.00000E+00 - 9 9 10 0 0 - 0.000000 0.00000E+00 - 10 9 11 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 6 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 6 4 3 6 0 0 - 0.000000 0.00000E+00 - 7 5 3 6 0 0 - 0.000000 0.00000E+00 - 8 3 6 7 0 0 - 0.000000 0.00000E+00 - 9 3 6 8 0 0 - 0.000000 0.00000E+00 - 10 3 6 9 0 0 - 0.000000 0.00000E+00 - 11 7 6 8 0 0 - 0.000000 0.00000E+00 - 12 7 6 9 0 0 - 0.000000 0.00000E+00 - 13 8 6 9 0 0 - 0.000000 0.00000E+00 - 14 6 9 10 0 0 - 0.000000 0.00000E+00 - 15 6 9 11 0 0 - 0.000000 0.00000E+00 - 16 10 9 11 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 4 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 3 5 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 3 6 0 0 - 0 0.000000 0.00000E+00 - 4 1 3 6 7 0 0 - 0 0.000000 0.00000E+00 - 5 1 3 6 8 0 0 - 0 0.000000 0.00000E+00 - 6 1 3 6 9 0 0 - 0 0.000000 0.00000E+00 - 7 4 3 6 7 0 0 - 0 0.000000 0.00000E+00 - 8 4 3 6 8 0 0 - 0 0.000000 0.00000E+00 - 9 4 3 6 9 0 0 - 0 0.000000 0.00000E+00 - 10 5 3 6 7 0 0 - 0 0.000000 0.00000E+00 - 11 5 3 6 8 0 0 - 0 0.000000 0.00000E+00 - 12 5 3 6 9 0 0 - 0 0.000000 0.00000E+00 - 13 3 6 9 10 0 0 - 0 0.000000 0.00000E+00 - 14 3 6 9 11 0 0 - 0 0.000000 0.00000E+00 - 15 7 6 9 10 0 0 - 0 0.000000 0.00000E+00 - 16 7 6 9 11 0 0 - 0 0.000000 0.00000E+00 - 17 8 6 9 10 0 0 - 0 0.000000 0.00000E+00 - 18 8 6 9 11 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/BUT.frg b/src/data/amber_q/BUT.frg deleted file mode 100644 index e763e5f..0000000 --- a/src/data/amber_q/BUT.frg +++ /dev/null @@ -1,30 +0,0 @@ -# This is an automatically generated fragment file -# -$BUT - 13 1 1 0 -BUT - 1 C1 CT 3 0 0 1 1 -0.011176 0.000000 - 22H1 HC 0 0 0 1 1 0.005588 0.000000 - 33H1 HC 0 0 0 1 1 0.005588 0.000000 - 4 C2 CT 0 0 0 1 1 -0.023686 0.000000 - 52H2 HC 0 0 0 1 1 0.011843 0.000000 - 63H2 HC 0 0 0 1 1 0.011843 0.000000 - 7 C3 CT 0 0 0 1 1 -0.006136 0.000000 - 82H3 HC 0 0 0 1 1 0.003068 0.000000 - 93H3 HC 0 0 0 1 1 0.003068 0.000000 - 10 C4 CT 0 0 0 1 1 0.091023 0.000000 - 112H4 HC 0 0 0 1 1 -0.030341 0.000000 - 123H4 HC 0 0 0 1 1 -0.030341 0.000000 - 134H4 HC 0 0 0 1 1 -0.030341 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 7 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 13 diff --git a/src/data/amber_q/BUT.sgm b/src/data/amber_q/BUT.sgm deleted file mode 100644 index 61066e1..0000000 --- a/src/data/amber_q/BUT.sgm +++ /dev/null @@ -1,145 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 13 12 21 24 0 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - CT -0.100000 0.000000 - 22H1 0 0 0 1 1 - HC 0.050000 0.000000 - 33H1 0 0 0 1 1 - HC 0.050000 0.000000 - 4 C2 0 0 0 1 1 - CT -0.100000 0.000000 - 52H2 0 0 0 1 1 - HC 0.050000 0.000000 - 63H2 0 0 0 1 1 - HC 0.050000 0.000000 - 7 C3 0 0 0 1 1 - CT -0.100000 0.000000 - 82H3 0 0 0 1 1 - HC 0.050000 0.000000 - 93H3 0 0 0 1 1 - HC 0.050000 0.000000 - 10 C4 0 0 0 1 1 - CT -0.150000 0.000000 - 112H4 0 0 0 1 1 - HC 0.050000 0.000000 - 123H4 0 0 0 1 1 - HC 0.050000 0.000000 - 134H4 0 0 0 1 1 - HC 0.050000 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 4 5 0 0 - 0.000000 0.00000E+00 - 5 4 6 0 0 - 0.000000 0.00000E+00 - 6 4 7 0 0 - 0.000000 0.00000E+00 - 7 7 8 0 0 - 0.000000 0.00000E+00 - 8 7 9 0 0 - 0.000000 0.00000E+00 - 9 7 10 0 0 - 0.000000 0.00000E+00 - 10 10 11 0 0 - 0.000000 0.00000E+00 - 11 10 12 0 0 - 0.000000 0.00000E+00 - 12 10 13 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 4 5 0 0 - 0.000000 0.00000E+00 - 5 1 4 6 0 0 - 0.000000 0.00000E+00 - 6 1 4 7 0 0 - 0.000000 0.00000E+00 - 7 5 4 6 0 0 - 0.000000 0.00000E+00 - 8 5 4 7 0 0 - 0.000000 0.00000E+00 - 9 6 4 7 0 0 - 0.000000 0.00000E+00 - 10 4 7 8 0 0 - 0.000000 0.00000E+00 - 11 4 7 9 0 0 - 0.000000 0.00000E+00 - 12 4 7 10 0 0 - 0.000000 0.00000E+00 - 13 8 7 9 0 0 - 0.000000 0.00000E+00 - 14 8 7 10 0 0 - 0.000000 0.00000E+00 - 15 9 7 10 0 0 - 0.000000 0.00000E+00 - 16 7 10 11 0 0 - 0.000000 0.00000E+00 - 17 7 10 12 0 0 - 0.000000 0.00000E+00 - 18 7 10 13 0 0 - 0.000000 0.00000E+00 - 19 11 10 12 0 0 - 0.000000 0.00000E+00 - 20 11 10 13 0 0 - 0.000000 0.00000E+00 - 21 12 10 13 0 0 - 0.000000 0.00000E+00 - 1 2 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 4 3 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 5 3 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 6 3 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 7 1 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 8 1 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 9 1 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 10 5 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 11 5 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 12 5 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 13 6 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 14 6 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 15 6 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 16 4 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 17 4 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 18 4 7 10 13 0 0 - 0 0.000000 0.00000E+00 - 19 8 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 20 8 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 21 8 7 10 13 0 0 - 0 0.000000 0.00000E+00 - 22 9 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 23 9 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 24 9 7 10 13 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/CA.frg b/src/data/amber_q/CA.frg deleted file mode 100644 index 6dd05de..0000000 --- a/src/data/amber_q/CA.frg +++ /dev/null @@ -1,5 +0,0 @@ -# Fragment definition for Calcium cation -$CA - 1 1 1 0 -CA - 1CA Ca 0 0 0 1 1 2.000000 0.000000 diff --git a/src/data/amber_q/CTR.frg b/src/data/amber_q/CTR.frg deleted file mode 100644 index 4c94153..0000000 --- a/src/data/amber_q/CTR.frg +++ /dev/null @@ -1,13 +0,0 @@ -# C-terminal cap fragment -# -$CTR - 6 1 1 0 -CTR - 1 C1 CT 0 0 0 1 1 -0.150000 0.000000 - 22H1 H1 0 0 0 1 1 0.050000 0.000000 - 33H1 H1 0 0 0 1 1 0.050000 0.000000 - 44H1 H1 0 0 0 1 1 0.050000 0.000000 - 5 N N 3 0 0 1 1 -0.415700 0.000000 - 6 H H 0 0 0 1 1 0.415700 0.000000 - 2 1 5 6 - 3 1 4 diff --git a/src/data/amber_q/Ca.sgm b/src/data/amber_q/Ca.sgm deleted file mode 100644 index 3d15ec2..0000000 --- a/src/data/amber_q/Ca.sgm +++ /dev/null @@ -1,7 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 1 0 0 0 0 0 1 1 - 0.000000 - 1Ca 0 0 0 1 1 - Ca 2.000000 0.000000 diff --git a/src/data/amber_q/DTT.frg b/src/data/amber_q/DTT.frg deleted file mode 100644 index 7c03306..0000000 --- a/src/data/amber_q/DTT.frg +++ /dev/null @@ -1,92 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$DTT - 42 1 1 0 -DTT - 1 N1 N* 0 6 0 1 1 -0.023900 0.000000 - 2 C2 C 0 6 0 1 1 0.567700 0.000000 - 3 N3 NA 0 6 0 1 1 -0.434000 0.000000 - 4 H3 H 0 0 0 1 1 0.342000 0.000000 - 5 C4 C 0 6 0 1 1 0.519400 0.000000 - 6 C5 CM 0 6 0 1 1 0.002500 0.000000 - 7 C5M CT 0 0 0 1 1 -0.226900 0.000000 - 82H5M HC 0 0 0 1 1 0.077000 0.000000 - 93H5M HC 0 0 0 1 1 0.077000 0.000000 - 104H5M HC 0 0 0 1 1 0.077000 0.000000 - 11 C6 CM 0 6 0 1 1 -0.220900 0.000000 - 122H6 H4 0 0 0 1 1 0.260700 0.000000 - 13 O2 O 0 0 0 1 1 -0.588100 0.000000 - 14 O4 O 0 0 0 1 1 -0.556300 0.000000 - 15 C1* CT 0 0 0 1 1 0.068000 0.000000 - 162H1* H2 0 0 0 1 1 0.180400 0.000000 - 17 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 182H2* HC 0 0 0 1 1 0.071800 0.000000 - 193H2* HC 0 0 0 1 1 0.071800 0.000000 - 20 C3* CT 0 0 0 1 1 0.071300 0.000000 - 212H3* H1 0 0 0 1 1 0.098500 0.000000 - 22 O3* OH 0 0 0 1 1 -0.654900 0.000000 - 233H3* HO 0 0 0 1 1 0.439600 0.000000 - 24 C4* CT 0 0 0 1 1 0.162900 0.000000 - 252H4* H1 0 0 0 1 1 0.117600 0.000000 - 26 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 27 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 282H5* H1 0 0 0 1 1 0.075400 0.000000 - 293H5* H1 0 0 0 1 1 0.075400 0.000000 - 30 O5* OS 0 0 0 1 1 -0.495400 0.000000 - 31 PA P 0 0 0 1 1 1.145727 0.000000 - 32 O1A O2 0 0 0 1 1 -0.721001 0.000000 - 33 O2A O2 0 0 0 1 1 -0.721001 0.000000 - 34 O3A OS 0 0 0 1 1 -0.390741 0.000000 - 35 PB P 0 0 0 1 1 1.240313 0.000000 - 36 O1B O2 0 0 0 1 1 -0.765956 0.000000 - 37 O2B O2 0 0 0 1 1 -0.765956 0.000000 - 38 O3B OS 0 0 0 1 1 -0.769623 0.000000 - 39 PG P 0 0 0 1 1 1.164170 0.000000 - 40 O1G O2 0 0 0 1 1 -0.907458 0.000000 - 41 O2G O2 0 0 0 1 1 -0.907458 0.000000 - 42 O3G O2 0 0 0 1 1 -0.907458 0.000000 - 1 2 - 1 11 - 1 15 - 2 3 - 2 13 - 3 4 - 3 5 - 5 6 - 5 14 - 6 7 - 6 11 - 7 8 - 7 9 - 7 10 - 11 12 - 15 16 - 15 17 - 15 26 - 17 18 - 17 19 - 17 20 - 20 21 - 20 22 - 20 24 - 22 23 - 24 25 - 24 26 - 24 27 - 27 28 - 27 29 - 27 30 - 30 31 - 31 32 - 31 33 - 31 34 - 34 35 - 35 36 - 35 37 - 35 38 - 38 39 - 39 40 - 39 41 - 39 42 diff --git a/src/data/amber_q/EAM.frg b/src/data/amber_q/EAM.frg deleted file mode 100644 index e56f6ee..0000000 --- a/src/data/amber_q/EAM.frg +++ /dev/null @@ -1,24 +0,0 @@ -# This is an automatically generated fragment file -# -$EAM - 10 1 1 0 -EAM - 1 C1 CT 3 0 0 1 1 -0.064862 0.000000 - 22H1 H1 0 0 0 1 1 0.086747 0.000000 - 33H1 H1 0 0 0 1 1 0.086747 0.000000 - 4 C2 CT 0 0 0 1 1 0.188179 0.000000 - 52H2 HP 0 0 0 1 1 0.044255 0.000000 - 63H2 HP 0 0 0 1 1 0.044255 0.000000 - 7 N3 N3 0 0 0 1 1 -0.202182 0.000000 - 82H3 H 0 0 0 1 1 0.272287 0.000000 - 93H3 H 0 0 0 1 1 0.272287 0.000000 - 104H3 H 0 0 0 1 1 0.272287 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 7 - 7 8 - 7 9 - 7 10 diff --git a/src/data/amber_q/FUC.sgm b/src/data/amber_q/FUC.sgm deleted file mode 100644 index eb416f1..0000000 --- a/src/data/amber_q/FUC.sgm +++ /dev/null @@ -1,339 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 26 26 47 66 2 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - EC -0.369000 40.000000 - 2 H1 0 0 0 1 1 - H2 0.220660 40.000000 - 3 OR 0 0 0 1 1 - OS 0.030570 90.000000 - 4 C2 0 0 0 1 1 - CT 0.015000 0.000000 - 5 H2 0 0 0 1 1 - H1 0.193480 60.000000 - 6 N1 0 1 0 1 1 - N -0.327260 70.000000 - 7 HN1 0 0 0 1 1 - H 0.281180 0.000000 - 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0.000000 0.00000E+00 - 24 14 12 16 0 0 - 0.000000 0.00000E+00 - 25 12 14 15 0 0 - 0.000000 0.00000E+00 - 26 1 16 12 0 0 - 0.000000 0.00000E+00 - 27 1 16 17 0 0 - 0.000000 0.00000E+00 - 28 1 16 18 0 0 - 0.000000 0.00000E+00 - 29 12 16 17 0 0 - 0.000000 0.00000E+00 - 30 12 16 18 0 0 - 0.000000 0.00000E+00 - 31 17 16 18 0 0 - 0.000000 0.00000E+00 - 32 16 18 19 0 0 - 0.000000 0.00000E+00 - 33 16 18 20 0 0 - 0.000000 0.00000E+00 - 34 16 18 21 0 0 - 0.000000 0.00000E+00 - 35 19 18 20 0 0 - 0.000000 0.00000E+00 - 36 19 18 21 0 0 - 0.000000 0.00000E+00 - 37 20 18 21 0 0 - 0.000000 0.00000E+00 - 1 16 1 2 3 0 0 - 0 0.000000 0.00000E+00 - 2 16 1 2 4 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 16 12 0 0 - 0 0.000000 0.00000E+00 - 4 2 1 16 17 0 0 - 0 0.000000 0.00000E+00 - 5 2 1 16 18 0 0 - 0 0.000000 0.00000E+00 - 6 1 2 4 5 0 0 - 0 0.000000 0.00000E+00 - 7 1 2 4 6 0 0 - 0 0.000000 0.00000E+00 - 8 1 2 4 8 0 0 - 0 0.000000 0.00000E+00 - 9 3 2 4 5 0 0 - 0 0.000000 0.00000E+00 - 10 3 2 4 6 0 0 - 0 0.000000 0.00000E+00 - 11 3 2 4 8 0 0 - 0 0.000000 0.00000E+00 - 12 2 4 6 7 0 0 - 0 0.000000 0.00000E+00 - 13 5 4 6 7 0 0 - 0 0.000000 0.00000E+00 - 14 8 4 6 7 0 0 - 0 0.000000 0.00000E+00 - 15 2 4 8 9 0 0 - 0 0.000000 0.00000E+00 - 16 2 4 8 10 0 0 - 0 0.000000 0.00000E+00 - 17 2 4 8 12 0 0 - 0 0.000000 0.00000E+00 - 18 5 4 8 9 0 0 - 0 0.000000 0.00000E+00 - 19 5 4 8 10 0 0 - 0 0.000000 0.00000E+00 - 20 5 4 8 12 0 0 - 0 0.000000 0.00000E+00 - 21 6 4 8 9 0 0 - 0 0.000000 0.00000E+00 - 22 6 4 8 10 0 0 - 0 0.000000 0.00000E+00 - 23 6 4 8 12 0 0 - 0 0.000000 0.00000E+00 - 24 4 8 10 11 0 0 - 0 0.000000 0.00000E+00 - 25 9 8 10 11 0 0 - 0 0.000000 0.00000E+00 - 26 12 8 10 11 0 0 - 0 0.000000 0.00000E+00 - 27 4 8 12 13 0 0 - 0 0.000000 0.00000E+00 - 28 4 8 12 14 0 0 - 0 0.000000 0.00000E+00 - 29 4 8 12 16 0 0 - 0 0.000000 0.00000E+00 - 30 9 8 12 13 0 0 - 0 0.000000 0.00000E+00 - 31 9 8 12 14 0 0 - 0 0.000000 0.00000E+00 - 32 9 8 12 16 0 0 - 0 0.000000 0.00000E+00 - 33 10 8 12 13 0 0 - 0 0.000000 0.00000E+00 - 34 10 8 12 14 0 0 - 0 0.000000 0.00000E+00 - 35 10 8 12 16 0 0 - 0 0.000000 0.00000E+00 - 36 8 12 14 15 0 0 - 0 0.000000 0.00000E+00 - 37 13 12 14 15 0 0 - 0 0.000000 0.00000E+00 - 38 16 12 14 15 0 0 - 0 0.000000 0.00000E+00 - 39 8 12 16 1 0 0 - 0 0.000000 0.00000E+00 - 40 8 12 16 17 0 0 - 0 0.000000 0.00000E+00 - 41 8 12 16 18 0 0 - 0 0.000000 0.00000E+00 - 42 13 12 16 1 0 0 - 0 0.000000 0.00000E+00 - 43 13 12 16 17 0 0 - 0 0.000000 0.00000E+00 - 44 13 12 16 18 0 0 - 0 0.000000 0.00000E+00 - 45 14 12 16 1 0 0 - 0 0.000000 0.00000E+00 - 46 14 12 16 17 0 0 - 0 0.000000 0.00000E+00 - 47 14 12 16 18 0 0 - 0 0.000000 0.00000E+00 - 48 1 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 49 1 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 50 1 16 18 21 0 0 - 0 0.000000 0.00000E+00 - 51 12 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 52 12 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 53 12 16 18 21 0 0 - 0 0.000000 0.00000E+00 - 54 17 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 55 17 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 56 17 16 18 21 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/GCN.frg b/src/data/amber_q/GCN.frg deleted file mode 100644 index f083fa4..0000000 --- a/src/data/amber_q/GCN.frg +++ /dev/null @@ -1,61 +0,0 @@ -# This is an automatically generated fragment file -# -$GCN - 28 1 1 0 -GCN - 1 C1 AC 3 0 0 1 1 -0.296859 0.000000 - 2 H1 H2 0 0 0 1 1 0.317068 0.000000 - 3 OR OS 0 0 0 1 1 -0.314059 0.000000 - 4 C2 CT 0 0 0 1 1 0.023708 0.000000 - 5 H2 H1 0 0 0 1 1 0.120847 0.000000 - 6 N2 N 0 1 0 1 1 -0.201785 0.000000 - 7 HN2 H 0 0 0 1 1 0.235695 0.000000 - 8 C7 C 0 1 0 1 1 0.402777 0.000000 - 9 O7 O 0 0 0 1 1 -0.486348 0.000000 - 10 C8 CT 0 0 0 1 1 -0.142851 0.000000 - 112H8 HC 0 0 0 1 1 0.050584 0.000000 - 123H8 HC 0 0 0 1 1 0.050584 0.000000 - 134H8 HC 0 0 0 1 1 0.050584 0.000000 - 14 C3 CT 0 0 0 1 1 -0.024602 0.000000 - 15 H3 H1 0 0 0 1 1 0.108146 0.000000 - 16 O3 OH 0 0 0 1 1 -0.623229 0.000000 - 17 HO3 HO 0 0 0 1 1 0.415358 0.000000 - 18 C4 CT 0 0 0 1 1 0.316496 0.000000 - 19 H4 H1 0 0 0 1 1 0.059330 0.000000 - 20 O4 OH 0 0 0 1 1 -0.621120 0.000000 - 21 HO4 HO 0 0 0 1 1 0.415686 0.000000 - 22 C5 CT 0 0 0 1 1 0.074395 0.000000 - 23 H5 H1 0 0 0 1 1 0.057817 0.000000 - 24 C6 CT 0 0 0 1 1 0.037971 0.000000 - 252H6 H1 0 0 0 1 1 0.097941 0.000000 - 263H6 H1 0 0 0 1 1 0.097941 0.000000 - 27 O6 OH 0 0 0 1 1 -0.558783 0.000000 - 28 HO6 HO 0 0 0 1 1 0.336708 0.000000 - 1 2 - 1 3 - 1 4 - 3 22 - 4 5 - 4 6 - 4 14 - 6 7 - 6 8 - 8 9 - 8 10 - 10 11 - 10 12 - 10 13 - 14 15 - 14 16 - 14 18 - 16 17 - 18 19 - 18 20 - 18 22 - 20 21 - 22 23 - 22 24 - 24 25 - 24 26 - 24 27 - 27 28 diff --git a/src/data/amber_q/GDP.frg b/src/data/amber_q/GDP.frg deleted file mode 100644 index e524512..0000000 --- a/src/data/amber_q/GDP.frg +++ /dev/null @@ -1,95 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are obtained from HF 6-31g* -# followed by RESP charge fitting. Charges of equivalent -# atoms are averaged -# -# GDP : Guanosine diphosphate -# -# Prepared by T.P.Straatsma 7/16/99 -# -$GDP - 40 1 1 0 -GDP - 1 PB P 0 0 0 1 1 1.074698 0.000000 - 2 O1B O2 0 0 0 1 1 -0.925822 0.000000 - 3 O2B O2 0 0 0 1 1 -0.925822 0.000000 - 4 O3B O2 0 0 0 1 1 -0.925822 0.000000 - 5 O3A OS 0 0 0 1 1 -0.343237 0.000000 - 6 PA P 0 0 0 1 1 1.174128 0.000000 - 7 O2A O2 0 0 0 1 1 -0.855657 0.000000 - 8 O1A O2 0 0 0 1 1 -0.855657 0.000000 - 9 O5* OS 0 0 0 1 1 -0.499273 0.000000 - 10 C5* CT 0 0 0 1 1 0.009374 0.000000 - 112H5* H1 0 0 0 1 1 0.101660 0.000000 - 123H5* H1 0 0 0 1 1 0.101660 0.000000 - 13 C4* CT 0 0 0 1 1 0.023226 0.000000 - 14 H4* H1 0 0 0 1 1 0.053000 0.000000 - 15 O4* OS 0 0 0 1 1 -0.393256 0.000000 - 16 C3* CT 0 0 0 1 1 0.471263 0.000000 - 17 H3* H1 0 0 0 1 1 0.036811 0.000000 - 18 O3* OH 0 0 0 1 1 -0.755512 0.000000 - 19 HO3 HO 0 0 0 1 1 0.387701 0.000000 - 20 C2* CT 0 0 0 1 1 0.149357 0.000000 - 21 H2* H1 0 0 0 1 1 0.138958 0.000000 - 22 O2* OH 0 0 0 1 1 -0.688406 0.000000 - 23 HO2 HO 0 0 0 1 1 0.409882 0.000000 - 24 C1* CT 0 0 0 1 1 0.117387 0.000000 - 25 H1* H2 0 0 0 1 1 0.099402 0.000000 - 26 N9 N* 0 5 0 1 1 -0.064859 0.000000 - 27 C8 CK 0 5 0 1 1 0.240444 0.000000 - 28 H8 H5 0 0 0 1 1 0.171277 0.000000 - 29 N7 NB 0 5 0 1 1 -0.575569 0.000000 - 30 C5 CB 0 11 0 1 1 0.203252 0.000000 - 31 C6 C 0 6 0 1 1 0.460522 0.000000 - 32 O6 O 0 0 0 1 1 -0.625150 0.000000 - 33 N1 NA 0 6 0 1 1 -0.469413 0.000000 - 34 H1 H 0 0 0 1 1 0.321419 0.000000 - 35 C2 CA 0 6 0 1 1 0.818564 0.000000 - 362H2 H 0 0 0 1 1 0.448190 0.000000 - 373H2 H 0 0 0 1 1 0.448190 0.000000 - 38 N2 N2 0 1 0 1 1 -1.107937 0.000000 - 39 N3 NC 0 6 0 1 1 -0.626702 0.000000 - 40 C4 CB 0 11 0 1 1 0.177729 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 6 7 - 6 8 - 6 9 - 9 10 - 10 11 - 10 12 - 10 13 - 13 14 - 13 15 - 13 16 - 15 24 - 16 17 - 16 18 - 16 20 - 18 19 - 20 21 - 20 22 - 20 24 - 22 23 - 24 25 - 24 26 - 26 27 - 26 40 - 27 28 - 27 29 - 29 30 - 30 31 - 30 40 - 31 32 - 31 33 - 33 34 - 33 35 - 35 38 - 35 39 - 36 38 - 37 38 - 39 40 diff --git a/src/data/amber_q/GL1.frg b/src/data/amber_q/GL1.frg deleted file mode 100644 index 6aa373b..0000000 --- a/src/data/amber_q/GL1.frg +++ /dev/null @@ -1,45 +0,0 @@ -# This is an automatically generated fragment file -# -$GL1 - 20 1 1 0 -GL1 - 1 C1 AC 3 0 0 1 1 -0.005309 0.000000 - 2 H1 H2 0 0 0 1 1 0.265099 0.000000 - 3 OR OS 0 0 0 1 1 -0.487694 0.000000 - 4 C2 CT 0 0 0 1 1 0.121052 0.000000 - 5 H2 H1 0 0 0 1 1 0.203257 0.000000 - 6 O2 OH 0 0 0 1 1 -0.767877 0.000000 - 7 HO2 HO 0 0 0 1 1 0.584113 0.000000 - 8 C3 CT 0 0 0 1 1 -0.001486 0.000000 - 9 H3 H1 0 0 0 1 1 0.160825 0.000000 - 10 O3 OG 4 0 0 1 1 -0.333535 0.000000 - 11 C4 CT 0 0 0 1 1 0.071732 0.000000 - 12 H4 H1 0 0 0 1 1 0.107505 0.000000 - 13 O4 OH 0 0 0 1 1 -0.571075 0.000000 - 14 HO4 HO 0 0 0 1 1 0.450311 0.000000 - 15 C5 CT 0 0 0 1 1 0.035653 0.000000 - 16 H5 H1 0 0 0 1 1 0.086102 0.000000 - 17 C6 CT 0 0 0 1 1 0.074859 0.000000 - 182H6 H1 0 0 0 1 1 0.106383 0.000000 - 193H6 H1 0 0 0 1 1 0.106383 0.000000 - 20 O6 OG 5 0 0 1 1 -0.206298 0.000000 - 1 2 - 1 3 - 1 4 - 3 15 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 8 11 - 11 12 - 11 13 - 11 15 - 13 14 - 15 16 - 15 17 - 17 18 - 17 19 - 17 20 diff --git a/src/data/amber_q/GL2.frg b/src/data/amber_q/GL2.frg deleted file mode 100644 index 2c76048..0000000 --- a/src/data/amber_q/GL2.frg +++ /dev/null @@ -1,45 +0,0 @@ -# This is an automatically generated fragment file -# -$GL2 - 20 1 1 0 -GL2 - 1 C1 AC 3 0 0 1 1 -0.014294 0.000000 - 2 H1 H2 0 0 0 1 1 0.209438 0.000000 - 3 OR OS 0 0 0 1 1 -0.343306 0.000000 - 4 C2 CT 0 0 0 1 1 -0.035484 0.000000 - 5 H2 H1 0 0 0 1 1 0.172160 0.000000 - 6 O2 OG 4 0 0 1 1 -0.221659 0.000000 - 7 C3 CT 0 0 0 1 1 0.020232 0.000000 - 8 H3 H1 0 0 0 1 1 0.174479 0.000000 - 9 O3 OH 0 0 0 1 1 -0.597323 0.000000 - 10 HO3 HO 0 0 0 1 1 0.448165 0.000000 - 11 C4 CT 0 0 0 1 1 0.018125 0.000000 - 12 H4 H1 0 0 0 1 1 0.148347 0.000000 - 13 O4 OG 5 0 0 1 1 -0.154442 0.000000 - 14 C5 CT 0 0 0 1 1 0.079364 0.000000 - 15 H5 H1 0 0 0 1 1 0.099999 0.000000 - 16 C6 CT 0 0 0 1 1 -0.040044 0.000000 - 172H6 H1 0 0 0 1 1 0.115179 0.000000 - 183H6 H1 0 0 0 1 1 0.115179 0.000000 - 19 O6 OH 0 0 0 1 1 -0.638046 0.000000 - 20 HO6 HO 0 0 0 1 1 0.443931 0.000000 - 1 2 - 1 3 - 1 4 - 3 14 - 4 5 - 4 6 - 4 7 - 7 8 - 7 9 - 7 11 - 9 10 - 11 12 - 11 13 - 11 14 - 14 15 - 14 16 - 16 17 - 16 18 - 16 19 - 19 20 diff --git a/src/data/amber_q/GL3.frg b/src/data/amber_q/GL3.frg deleted file mode 100644 index 7977946..0000000 --- a/src/data/amber_q/GL3.frg +++ /dev/null @@ -1,49 +0,0 @@ -# This is an automatically generated fragment file -# -$GL3 - 22 1 1 0 -GL3 - 1 C1 AC 3 0 0 1 1 -0.180893 0.000000 - 2 H1 H2 0 0 0 1 1 0.208778 0.000000 - 3 C2 CT 0 0 0 1 1 0.125803 0.000000 - 4 H2 H1 0 0 0 1 1 0.141710 0.000000 - 5 O2 OH 0 0 0 1 1 -0.611123 0.000000 - 6 HO2 HO 0 0 0 1 1 0.351163 0.000000 - 7 C3 CT 0 0 0 1 1 0.260857 0.000000 - 8 H3 H1 0 0 0 1 1 0.032562 0.000000 - 9 O3 OH 0 0 0 1 1 -0.666787 0.000000 - 10 HO3 HO 0 0 0 1 1 0.430357 0.000000 - 11 C4 CT 0 0 0 1 1 0.082532 0.000000 - 12 H4 H1 0 0 0 1 1 0.086780 0.000000 - 13 O4 OH 0 0 0 1 1 -0.646332 0.000000 - 14 HO4 HO 0 0 0 1 1 0.431530 0.000000 - 15 C5 CT 0 0 0 1 1 0.035447 0.000000 - 16 H5 H1 0 0 0 1 1 0.134125 0.000000 - 17 OR OS 0 0 0 1 1 -0.235957 0.000000 - 18 C6 CT 0 0 0 1 1 0.103632 0.000000 - 192H6 H1 0 0 0 1 1 0.074155 0.000000 - 203H6 H1 0 0 0 1 1 0.074155 0.000000 - 21 O6 OH 0 0 0 1 1 -0.668207 0.000000 - 22 HO6 HO 0 0 0 1 1 0.435713 0.000000 - 1 2 - 1 3 - 1 17 - 3 4 - 3 5 - 3 7 - 5 6 - 7 8 - 7 9 - 7 11 - 9 10 - 11 12 - 11 13 - 11 15 - 13 14 - 15 16 - 15 17 - 15 18 - 18 19 - 18 20 - 18 21 - 21 22 diff --git a/src/data/amber_q/GL4.frg b/src/data/amber_q/GL4.frg deleted file mode 100644 index 5377d35..0000000 --- a/src/data/amber_q/GL4.frg +++ /dev/null @@ -1,49 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$GL4 - 21 1 1 0 -GL4 - 1 C1 EC 3 0 0 1 1 0.000000 0.000000 - 2 H1 H2 0 0 0 1 1 0.000000 0.000000 - 3 OR OS 0 0 0 1 1 -0.300000 0.000000 - 4 C2 CT 0 0 0 1 1 0.250000 0.000000 - 5 H2 H1 0 0 0 1 1 0.050000 0.000000 - 6 O2 OH 0 0 0 1 1 -0.490000 0.000000 - 7 HO2 HO 0 0 0 1 1 0.190000 0.000000 - 8 C3 CT 0 0 0 1 1 0.250000 0.000000 - 9 H3 H1 0 0 0 1 1 0.050000 0.000000 - 10 O3 OH 0 0 0 1 1 -0.490000 0.000000 - 11 HO3 HO 0 0 0 1 1 0.190000 0.000000 - 12 C4 CT 0 0 0 1 1 0.250000 0.000000 - 13 H4 H1 0 0 0 1 1 0.050000 0.000000 - 14 O4 OH 0 0 0 1 1 -0.490000 0.000000 - 15 HO4 HO 0 0 0 1 1 0.190000 0.000000 - 16 C5 CT 0 0 0 1 1 0.250000 0.000000 - 17 H5 H1 0 0 0 1 1 0.050000 0.000000 - 18 C6 CT 0 0 0 1 1 0.200000 0.000000 - 192H6 H1 0 0 0 1 1 0.050000 0.000000 - 203H6 H1 0 0 0 1 1 0.050000 0.000000 - 21 O6 OG 4 0 0 1 1 -0.300000 0.000000 - 1 2 - 1 3 - 1 4 - 3 16 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 8 12 - 10 11 - 12 13 - 12 14 - 12 16 - 14 15 - 16 17 - 16 18 - 18 19 - 18 20 - 18 21 diff --git a/src/data/amber_q/GL4.sgm b/src/data/amber_q/GL4.sgm deleted file mode 100644 index 2cad33b..0000000 --- a/src/data/amber_q/GL4.sgm +++ /dev/null @@ -1,275 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 21 21 37 56 0 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - EC 0.041291 0.000000 - 2 H1 0 0 0 1 1 - H2 0.170645 0.000000 - 3 OR 0 0 0 1 1 - OS -0.365330 0.000000 - 4 C2 0 0 0 1 1 - CT 0.081809 0.000000 - 5 H2 0 0 0 1 1 - H1 0.162189 0.000000 - 6 O2 0 0 0 1 1 - OH -0.599983 0.000000 - 7 HO2 0 0 0 1 1 - HO 0.340524 0.000000 - 8 C3 0 0 0 1 1 - CT 0.078232 0.000000 - 9 H3 0 0 0 1 1 - H1 0.160184 0.000000 - 10 O3 0 0 0 1 1 - OH -0.605072 0.000000 - 11 HO3 0 0 0 1 1 - HO 0.409833 0.000000 - 12 C4 0 0 0 1 1 - CT 0.095775 0.000000 - 13 H4 0 0 0 1 1 - H1 0.136486 0.000000 - 14 O4 0 0 0 1 1 - OH -0.634070 0.000000 - 15 HO4 0 0 0 1 1 - HO 0.467736 0.000000 - 16 C5 0 0 0 1 1 - CT 0.010339 0.000000 - 17 H5 0 0 0 1 1 - H1 0.151057 0.000000 - 18 C6 0 0 0 1 1 - CT -0.014409 0.000000 - 192H6 0 0 0 1 1 - H1 0.104895 0.000000 - 203H6 0 0 0 1 1 - H1 0.104895 0.000000 - 21 O6 4 0 0 1 1 - OG -0.297026 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 3 16 0 0 - 0.000000 0.00000E+00 - 5 4 5 0 0 - 0.000000 0.00000E+00 - 6 4 6 0 0 - 0.000000 0.00000E+00 - 7 4 8 0 0 - 0.000000 0.00000E+00 - 8 6 7 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 8 10 0 0 - 0.000000 0.00000E+00 - 11 8 12 0 0 - 0.000000 0.00000E+00 - 12 10 11 0 0 - 0.000000 0.00000E+00 - 13 12 13 0 0 - 0.000000 0.00000E+00 - 14 12 14 0 0 - 0.000000 0.00000E+00 - 15 12 16 0 0 - 0.000000 0.00000E+00 - 16 14 15 0 0 - 0.000000 0.00000E+00 - 17 16 17 0 0 - 0.000000 0.00000E+00 - 18 16 18 0 0 - 0.000000 0.00000E+00 - 19 18 19 0 0 - 0.000000 0.00000E+00 - 20 18 20 0 0 - 0.000000 0.00000E+00 - 21 18 21 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 3 16 0 0 - 0.000000 0.00000E+00 - 5 1 4 5 0 0 - 0.000000 0.00000E+00 - 6 1 4 6 0 0 - 0.000000 0.00000E+00 - 7 1 4 8 0 0 - 0.000000 0.00000E+00 - 8 5 4 6 0 0 - 0.000000 0.00000E+00 - 9 5 4 8 0 0 - 0.000000 0.00000E+00 - 10 6 4 8 0 0 - 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43 13 12 16 17 0 0 - 0 0.000000 0.00000E+00 - 44 13 12 16 18 0 0 - 0 0.000000 0.00000E+00 - 45 14 12 16 3 0 0 - 0 0.000000 0.00000E+00 - 46 14 12 16 17 0 0 - 0 0.000000 0.00000E+00 - 47 14 12 16 18 0 0 - 0 0.000000 0.00000E+00 - 48 3 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 49 3 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 50 3 16 18 21 0 0 - 0 0.000000 0.00000E+00 - 51 12 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 52 12 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 53 12 16 18 21 0 0 - 0 0.000000 0.00000E+00 - 54 17 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 55 17 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 56 17 16 18 21 0 0 - 0 0.000000 0.00000E+00 - 57 16 18 21 22 0 0 - 0 0.000000 0.00000E+00 - 58 19 18 21 22 0 0 - 0 0.000000 0.00000E+00 - 59 20 18 21 22 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/GL6.frg b/src/data/amber_q/GL6.frg deleted file mode 100644 index 9164061..0000000 --- a/src/data/amber_q/GL6.frg +++ /dev/null @@ -1,49 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$GL6 - 21 1 1 0 -GL6 - 1 C1 EC 3 0 0 1 1 0.000000 0.000000 - 2 H1 H2 0 0 0 1 1 0.000000 0.000000 - 3 OR OS 0 0 0 1 1 -0.300000 0.000000 - 4 C2 CT 0 0 0 1 1 0.250000 0.000000 - 5 H2 H1 0 0 0 1 1 0.050000 0.000000 - 6 O2 OH 0 0 0 1 1 -0.490000 0.000000 - 7 HO2 HO 0 0 0 1 1 0.190000 0.000000 - 8 C3 CT 0 0 0 1 1 0.250000 0.000000 - 9 H3 H1 0 0 0 1 1 0.050000 0.000000 - 10 O3 OH 0 0 0 1 1 -0.490000 0.000000 - 11 HO3 HO 0 0 0 1 1 0.190000 0.000000 - 12 C4 CT 0 0 0 1 1 0.250000 0.000000 - 13 H4 H1 0 0 0 1 1 0.050000 0.000000 - 14 O4 OH 0 0 0 1 1 -0.490000 0.000000 - 15 HO4 HO 0 0 0 1 1 0.190000 0.000000 - 16 C5 CT 0 0 0 1 1 0.250000 0.000000 - 17 H5 H1 0 0 0 1 1 0.050000 0.000000 - 18 C6 CT 0 0 0 1 1 0.200000 0.000000 - 19 O6 OG 4 0 0 1 1 -0.300000 0.000000 - 202H6 H1 0 0 0 1 1 0.050000 0.000000 - 213H6 H1 0 0 0 1 1 0.050000 0.000000 - 1 2 - 1 3 - 1 4 - 3 16 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 8 12 - 10 11 - 12 13 - 12 14 - 12 16 - 14 15 - 16 17 - 16 18 - 18 19 - 18 20 - 18 21 diff --git a/src/data/amber_q/GL6.sgm b/src/data/amber_q/GL6.sgm deleted file mode 100644 index 36522f9..0000000 --- a/src/data/amber_q/GL6.sgm +++ /dev/null @@ -1,275 +0,0 @@ -# This is an automatically generated segment file -# - 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52 12 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 53 12 16 18 21 0 0 - 0 0.000000 0.00000E+00 - 54 17 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 55 17 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 56 17 16 18 21 0 0 - 0 0.000000 0.00000E+00 - 57 16 18 21 22 0 0 - 0 0.000000 0.00000E+00 - 58 19 18 21 22 0 0 - 0 0.000000 0.00000E+00 - 59 20 18 21 22 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/GNP.frg b/src/data/amber_q/GNP.frg deleted file mode 100644 index 4616dff..0000000 --- a/src/data/amber_q/GNP.frg +++ /dev/null @@ -1,105 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are obtained from HF 6-31g* -# followed by RESP charge fitting. Charges of equivalent -# atoms are averaged -# -# GNP : Guanosine imido triphosphate -# -# Prepared by T.P.Straatsma 7/16/99 -# -$GNP - 45 1 1 0 -GNP - 1 PG P 0 0 0 1 1 1.096457 0.000000 - 2 O1G O2 0 0 0 1 1 -0.940148 0.000000 - 3 O2G O2 0 0 0 1 1 -0.940148 0.000000 - 4 O3G O2 0 0 0 1 1 -0.940148 0.000000 - 5 N3B N 0 0 0 1 1 -0.769579 0.000000 - 6 H3B H 0 0 0 1 1 0.315452 0.000000 - 7 PB P 0 0 0 1 1 1.243377 0.000000 - 8 O1B O2 0 0 0 1 1 -0.843182 0.000000 - 9 O2B O2 0 0 0 1 1 -0.843182 0.000000 - 10 O3A OS 0 0 0 1 1 -0.474613 0.000000 - 11 PA P 0 0 0 1 1 1.171633 0.000000 - 12 O2A O2 0 0 0 1 1 -0.843894 0.000000 - 13 O1A O2 0 0 0 1 1 -0.843894 0.000000 - 14 O5* OS 0 0 0 1 1 -0.451770 0.000000 - 15 C5* CT 0 0 0 1 1 0.008623 0.000000 - 162H5* H1 0 0 0 1 1 0.104767 0.000000 - 173H5* H1 0 0 0 1 1 0.104767 0.000000 - 18 C4* CT 0 0 0 1 1 -0.005814 0.000000 - 19 H4* H1 0 0 0 1 1 0.061627 0.000000 - 20 O4* OS 0 0 0 1 1 -0.391274 0.000000 - 21 C3* CT 0 0 0 1 1 0.491472 0.000000 - 22 H3* H1 0 0 0 1 1 0.024986 0.000000 - 23 O3* OH 0 0 0 1 1 -0.753126 0.000000 - 24 HO3 HO 0 0 0 1 1 0.385926 0.000000 - 25 C2* CT 0 0 0 1 1 0.152716 0.000000 - 26 H2* H1 0 0 0 1 1 0.132748 0.000000 - 27 O2* OH 0 0 0 1 1 -0.686327 0.000000 - 28 HO2 HO 0 0 0 1 1 0.404134 0.000000 - 29 C1* CT 0 0 0 1 1 0.113955 0.000000 - 30 H1* H2 0 0 0 1 1 0.100141 0.000000 - 31 N9 N* 0 5 0 1 1 -0.068035 0.000000 - 32 C8 CK 0 5 0 1 1 0.241741 0.000000 - 33 H8 H5 0 0 0 1 1 0.173878 0.000000 - 34 N7 NB 0 5 0 1 1 -0.572419 0.000000 - 35 C5 CB 0 11 0 1 1 0.197931 0.000000 - 36 C6 C 0 6 0 1 1 0.464446 0.000000 - 37 O6 O 0 0 0 1 1 -0.629089 0.000000 - 38 N1 NA 0 6 0 1 1 -0.474110 0.000000 - 39 H1 H 0 0 0 1 1 0.320584 0.000000 - 40 C2 CA 0 6 0 1 1 0.821048 0.000000 - 412H2 H 0 0 0 1 1 0.446735 0.000000 - 423H2 H 0 0 0 1 1 0.446735 0.000000 - 43 N2 N2 0 1 0 1 1 -1.110790 0.000000 - 44 N3 NC 0 6 0 1 1 -0.627045 0.000000 - 45 C4 CB 0 11 0 1 1 0.182708 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 7 8 - 7 9 - 7 10 - 10 11 - 11 12 - 11 13 - 11 14 - 14 15 - 15 16 - 15 17 - 15 18 - 18 19 - 18 20 - 18 21 - 20 29 - 21 22 - 21 23 - 21 25 - 23 24 - 25 26 - 25 27 - 25 29 - 27 28 - 29 30 - 29 31 - 31 32 - 31 45 - 32 33 - 32 34 - 34 35 - 35 36 - 35 45 - 36 37 - 36 38 - 38 39 - 38 40 - 40 43 - 40 44 - 41 43 - 42 43 - 44 45 diff --git a/src/data/amber_q/GTL.sgm b/src/data/amber_q/GTL.sgm deleted file mode 100644 index 288c5b1..0000000 --- a/src/data/amber_q/GTL.sgm +++ /dev/null @@ -1,401 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 30 30 56 81 1 0 1 1 - 0.000000 - 1 C1 0 0 0 1 1 - CT 0.038921 0.000000 - 22H1 0 0 0 1 1 - H1 0.186521 0.000000 - 33H1 0 0 0 1 1 - H1 0.000000 0.000000 - 4 OR 0 0 0 1 1 - OS -0.369500 0.000000 - 5 C2 0 0 0 1 1 - CT 0.088495 0.000000 - 6 H2 0 0 0 1 1 - H1 0.128159 0.000000 - 7 C3 0 0 0 1 1 - CT -0.003142 0.000000 - 8 H3 0 0 0 1 1 - H1 0.070396 0.000000 - 9 O3 3 0 0 1 1 - OS -0.202001 0.000000 - 10 C4 0 0 0 1 1 - CT 0.054364 0.000000 - 11 H4 0 0 0 1 1 - H1 0.123615 0.000000 - 12 O4 4 0 0 1 1 - OS -0.141163 0.000000 - 13 C5 0 0 0 1 1 - CT 0.132859 0.000000 - 14 H5 0 0 0 1 1 - H1 0.042566 0.000000 - 15 C6 0 0 0 1 1 - CT 0.015802 0.000000 - 162H6 0 0 0 1 1 - H1 0.084992 0.000000 - 173H6 0 0 0 1 1 - H1 0.084992 0.000000 - 18 O6 0 0 0 1 1 - OH -0.590914 0.000000 - 19 HO6 0 0 0 1 1 - HO 0.367747 0.000000 - 20 N 0 0 0 1 1 - N -0.492386 0.000000 - 21 HN 0 0 0 1 1 - H 0.238725 0.000000 - 22 CA 0 0 0 1 1 - CT 0.086698 0.000000 - 23 HA 0 0 0 1 1 - H1 0.054254 0.000000 - 24 CB 0 0 0 1 1 - CT -0.300000 0.000000 - 252HB 0 0 0 1 1 - HC 0.100000 0.000000 - 263HB 0 0 0 1 1 - HC 0.100000 0.000000 - 274HB 0 0 0 1 1 - HC 0.100000 0.000000 - 28 C 0 1 0 1 1 - C 0.586128 0.000000 - 29 OC 0 0 0 1 1 - O2 -0.793064 0.000000 - 30 O 0 0 0 1 1 - O2 -0.793064 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 5 0 0 - 0.000000 0.00000E+00 - 5 4 13 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 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68 20 22 24 26 0 0 - 0 0.000000 0.00000E+00 - 69 20 22 24 27 0 0 - 0 0.000000 0.00000E+00 - 70 23 22 24 25 0 0 - 0 0.000000 0.00000E+00 - 71 23 22 24 26 0 0 - 0 0.000000 0.00000E+00 - 72 23 22 24 27 0 0 - 0 0.000000 0.00000E+00 - 73 28 22 24 25 0 0 - 0 0.000000 0.00000E+00 - 74 28 22 24 26 0 0 - 0 0.000000 0.00000E+00 - 75 28 22 24 27 0 0 - 0 0.000000 0.00000E+00 - 76 20 22 28 29 0 0 - 0 0.000000 0.00000E+00 - 77 20 22 28 30 0 0 - 0 0.000000 0.00000E+00 - 78 23 22 28 29 0 0 - 0 0.000000 0.00000E+00 - 79 23 22 28 30 0 0 - 0 0.000000 0.00000E+00 - 80 24 22 28 29 0 0 - 0 0.000000 0.00000E+00 - 81 24 22 28 30 0 0 - 0 0.000000 0.00000E+00 - 1 22 29 28 30 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/GTP.frg b/src/data/amber_q/GTP.frg deleted file mode 100644 index 16413da..0000000 --- a/src/data/amber_q/GTP.frg +++ /dev/null @@ -1,103 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are obtained from HF 6-31g* -# followed by RESP charge fitting. Charges of equivalent -# atoms are averaged -# -# GTP : Guanosine triphosphate -# -# Prepared by T.P.Straatsma 7/16/99 -# -$GTP - 44 1 1 0 -GTP - 1 PG P 0 0 0 1 1 1.164170 0.000000 - 2 O1G O2 0 0 0 1 1 -0.945487 0.000000 - 3 O2G O2 0 0 0 1 1 -0.945487 0.000000 - 4 O3G O2 0 0 0 1 1 -0.945487 0.000000 - 5 PB P 0 0 0 1 1 1.240313 0.000000 - 6 O1B O2 0 0 0 1 1 -0.832996 0.000000 - 7 O2B O2 0 0 0 1 1 -0.832996 0.000000 - 8 O3B OS 0 0 0 1 1 -0.563773 0.000000 - 9 O3A OS 0 0 0 1 1 -0.420057 0.000000 - 10 PA P 0 0 0 1 1 1.145727 0.000000 - 11 O2A O2 0 0 0 1 1 -0.834828 0.000000 - 12 O1A O2 0 0 0 1 1 -0.834828 0.000000 - 13 O5* OS 0 0 0 1 1 -0.473116 0.000000 - 14 C5* CT 0 0 0 1 1 0.012341 0.000000 - 152H5* H1 0 0 0 1 1 0.107078 0.000000 - 163H5* H1 0 0 0 1 1 0.107078 0.000000 - 17 C4* CT 0 0 0 1 1 0.003260 0.000000 - 18 H4* H1 0 0 0 1 1 0.058872 0.000000 - 19 O4* OS 0 0 0 1 1 -0.395391 0.000000 - 20 C3* CT 0 0 0 1 1 0.503736 0.000000 - 21 H3* H1 0 0 0 1 1 0.024579 0.000000 - 22 O3* OH 0 0 0 1 1 -0.757441 0.000000 - 23 HO3 HO 0 0 0 1 1 0.386486 0.000000 - 24 C2* CT 0 0 0 1 1 0.136824 0.000000 - 25 H2* H1 0 0 0 1 1 0.141068 0.000000 - 26 O2* OH 0 0 0 1 1 -0.687513 0.000000 - 27 HO2 HO 0 0 0 1 1 0.405987 0.000000 - 28 C1* CT 0 0 0 1 1 0.119399 0.000000 - 29 H1* H2 0 0 0 1 1 0.098283 0.000000 - 30 N9 N* 0 5 0 1 1 -0.065470 0.000000 - 31 C8 CK 0 5 0 1 1 0.242292 0.000000 - 32 H8 H5 0 0 0 1 1 0.173702 0.000000 - 33 N7 NB 0 5 0 1 1 -0.574845 0.000000 - 34 C5 CB 0 11 0 1 1 0.199400 0.000000 - 35 C6 C 0 6 0 1 1 0.463943 0.000000 - 36 O6 O 0 0 0 1 1 -0.629076 0.000000 - 37 N1 NA 0 6 0 1 1 -0.474598 0.000000 - 38 H1 H 0 0 0 1 1 0.320504 0.000000 - 39 C2 CA 0 6 0 1 1 0.821481 0.000000 - 402H2 H 0 0 0 1 1 0.446858 0.000000 - 413H2 H 0 0 0 1 1 0.446858 0.000000 - 42 N2 N2 0 1 0 1 1 -1.111040 0.000000 - 43 N3 NC 0 6 0 1 1 -0.626706 0.000000 - 44 C4 CB 0 11 0 1 1 0.180896 0.000000 - 1 2 - 1 3 - 1 4 - 1 8 - 5 6 - 5 7 - 5 8 - 5 9 - 9 10 - 10 11 - 10 12 - 10 13 - 13 14 - 14 15 - 14 16 - 14 17 - 17 18 - 17 19 - 17 20 - 19 28 - 20 21 - 20 22 - 20 24 - 22 23 - 24 25 - 24 26 - 24 28 - 26 27 - 28 29 - 28 30 - 30 31 - 30 44 - 31 32 - 31 33 - 33 34 - 34 35 - 34 44 - 35 36 - 35 37 - 37 38 - 37 39 - 39 42 - 39 43 - 40 42 - 41 42 - 43 44 diff --git a/src/data/amber_q/HDH.frg b/src/data/amber_q/HDH.frg deleted file mode 100644 index a3a4290..0000000 --- a/src/data/amber_q/HDH.frg +++ /dev/null @@ -1,34 +0,0 @@ -# This is an automatically generated fragment file -# -$HDH - 15 1 1 0 -HDH - 1 C1 C 3 1 0 1 1 0.597879 0.000000 - 2 O1 O 0 0 0 1 1 -0.656819 0.000000 - 3 C2 CT 0 0 0 1 1 -0.065272 0.000000 - 42H2 HC 0 0 0 1 1 0.032636 0.000000 - 53H2 HC 0 0 0 1 1 0.032636 0.000000 - 6 C3 CT 0 0 0 1 1 0.378592 0.000000 - 7 H3 H1 0 0 0 1 1 -0.030998 0.000000 - 8 O3 OH 0 0 0 1 1 -0.686049 0.000000 - 9 HO3 HO 0 0 0 1 1 0.397395 0.000000 - 10 C4 CT 0 0 0 1 1 0.001626 0.000000 - 112H4 HC 0 0 0 1 1 -0.000813 0.000000 - 123H4 HC 0 0 0 1 1 -0.000813 0.000000 - 13 C5 CT 4 0 0 1 1 -0.021174 0.000000 - 142H5 HC 0 0 0 1 1 0.010587 0.000000 - 153H5 HC 0 0 0 1 1 0.010587 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 6 10 - 8 9 - 10 11 - 10 12 - 10 13 - 13 14 - 13 15 diff --git a/src/data/amber_q/HDH.sgm b/src/data/amber_q/HDH.sgm deleted file mode 100644 index a93d547..0000000 --- a/src/data/amber_q/HDH.sgm +++ /dev/null @@ -1,169 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 15 14 23 30 0 0 1 1 - 0.000000 - 1 C1 3 1 0 1 1 - C 0.543709 0.000000 - 2 O1 0 0 0 1 1 - O -0.502975 0.000000 - 3 C2 0 0 0 1 1 - CT -0.180797 0.000000 - 42H2 0 0 0 1 1 - HC 0.081194 0.000000 - 53H2 0 0 0 1 1 - HC 0.081194 0.000000 - 6 C3 0 0 0 1 1 - CT -0.040127 0.000000 - 7 H3 0 0 0 1 1 - H1 0.154883 0.000000 - 8 O3 0 0 0 1 1 - OH -0.672811 0.000000 - 9 HO3 0 0 0 1 1 - HO 0.535730 0.000000 - 10 C4 0 0 0 1 1 - CT -0.100000 0.000000 - 112H4 0 0 0 1 1 - HC 0.050000 0.000000 - 123H4 0 0 0 1 1 - HC 0.050000 0.000000 - 13 C5 4 0 0 1 1 - CT -0.100000 0.000000 - 142H5 0 0 0 1 1 - HC 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-$HDO - 14 1 1 0 -HDO - 1 C1 C 3 1 0 1 1 0.701539 0.000000 - 2 O1 O 0 0 0 1 1 -0.605368 0.000000 - 3 C2 CT 0 0 0 1 1 0.029289 0.000000 - 42H2 HC 0 0 0 1 1 -0.027373 0.000000 - 53H2 HC 0 0 0 1 1 -0.027373 0.000000 - 6 C3 CT 0 0 0 1 1 0.003251 0.000000 - 7 H3 H1 0 0 0 1 1 0.181199 0.000000 - 8 O3 OS 4 0 0 1 1 -0.305123 0.000000 - 9 C4 CT 0 0 0 1 1 -0.239938 0.000000 - 102H4 HC 0 0 0 1 1 0.061761 0.000000 - 113H4 HC 0 0 0 1 1 0.061761 0.000000 - 12 C5 CT 5 0 0 1 1 0.202333 0.000000 - 132H5 HC 0 0 0 1 1 -0.017979 0.000000 - 143H5 HC 0 0 0 1 1 -0.017979 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 6 9 - 9 10 - 9 11 - 9 12 - 12 13 - 12 14 diff --git a/src/data/amber_q/HDO.sgm b/src/data/amber_q/HDO.sgm deleted file mode 100644 index 8b7661c..0000000 --- a/src/data/amber_q/HDO.sgm +++ /dev/null @@ -1,157 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 14 13 22 27 0 0 1 1 - 0.000000 - 1 C1 3 1 0 1 1 - C 0.543709 0.000000 - 2 O1 0 0 0 1 1 - O -0.502975 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a/src/data/amber_q/HED.sgm b/src/data/amber_q/HED.sgm deleted file mode 100644 index c002678..0000000 --- a/src/data/amber_q/HED.sgm +++ /dev/null @@ -1,161 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 15 14 25 24 0 0 1 1 - 0.000000 - 1 NZ 0 0 0 1 1 - N3 -0.247246 0.000000 - 22HZ 0 0 0 1 1 - H 0.291236 0.000000 - 33HZ 0 0 0 1 1 - H 0.291236 0.000000 - 44HZ 0 0 0 1 1 - H 0.291236 0.000000 - 5 C1 0 0 0 1 1 - CT 0.096641 0.000000 - 62H1 0 0 0 1 1 - HP 0.073014 0.000000 - 73H1 0 0 0 1 1 - HP 0.073014 0.000000 - 8 C2 0 0 0 1 1 - CT 0.047422 0.000000 - 92H2 0 0 0 1 1 - H1 0.091922 0.000000 - 103H2 0 0 0 1 1 - H1 0.091922 0.000000 - 11 OP1 0 0 0 1 1 - OS -0.367770 0.000000 - 12 P 0 0 0 1 1 - P 0.938933 0.000000 - 13 OP2 0 0 0 1 1 - O2 -0.754754 0.000000 - 14 OP3 0 0 0 1 1 - O2 -0.754754 0.000000 - 15 OP4 3 0 0 1 1 - OS -0.367770 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 5 0 0 - 0.000000 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0.000000 0.00000E+00 - 17 7 5 8 10 0 0 - 0 0.000000 0.00000E+00 - 18 7 5 8 11 0 0 - 0 0.000000 0.00000E+00 - 19 5 8 11 12 0 0 - 0 0.000000 0.00000E+00 - 20 9 8 11 12 0 0 - 0 0.000000 0.00000E+00 - 21 10 8 11 12 0 0 - 0 0.000000 0.00000E+00 - 22 8 11 12 13 0 0 - 0 0.000000 0.00000E+00 - 23 8 11 12 14 0 0 - 0 0.000000 0.00000E+00 - 24 8 11 12 15 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/HEM.frg b/src/data/amber_q/HEM.frg deleted file mode 100644 index 195814a..0000000 --- a/src/data/amber_q/HEM.frg +++ /dev/null @@ -1,156 +0,0 @@ -$HEM - 73 1 1 0 -HEM - 1FE FE 3 0 0 1 1 1.740000 0.000000 - 2 N A NP 0 0 0 1 1 -0.840000 0.000000 - 3 C1A CC 0 4 0 1 1 0.580000 0.000000 - 4 C2A CB 0 4 0 1 1 -0.280000 0.000000 - 5 CAA CT 0 0 0 1 1 -0.100000 0.000000 - 62HAA HC 0 0 0 1 1 0.100000 0.000000 - 73HAA HC 0 0 0 1 1 0.100000 0.000000 - 8 CBA CT 0 0 0 1 1 -0.200000 0.000000 - 92HBA HC 0 0 0 1 1 0.100000 0.000000 - 103HBA HC 0 0 0 1 1 0.100000 0.000000 - 11 CGA C 0 1 0 1 1 0.350000 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0.000000 0.00000E+00 - 47 17 16 19 21 0 0 - 0 0.000000 0.00000E+00 - 48 17 16 19 22 0 0 - 0 0.000000 0.00000E+00 - 49 18 16 19 20 0 0 - 0 0.000000 0.00000E+00 - 50 18 16 19 21 0 0 - 0 0.000000 0.00000E+00 - 51 18 16 19 22 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/HP1.frg b/src/data/amber_q/HP1.frg deleted file mode 100644 index 40574ef..0000000 --- a/src/data/amber_q/HP1.frg +++ /dev/null @@ -1,51 +0,0 @@ -# This is an automatically generated fragment file -# -$HP1 - 23 1 1 0 -HP1 - 1 C1 AC 3 0 0 1 1 -0.239301 0.000000 - 2 H1 H2 0 0 0 1 1 0.241979 0.000000 - 3 OR OS 0 0 0 1 1 -0.415373 0.000000 - 4 C2 CT 0 0 0 1 1 0.042475 0.000000 - 5 H2 H1 0 0 0 1 1 0.077985 0.000000 - 6 O2 OH 0 0 0 1 1 -0.647450 0.000000 - 7 HO2 HO 0 0 0 1 1 0.482404 0.000000 - 8 C3 CT 0 0 0 1 1 0.010480 0.000000 - 9 H3 H1 0 0 0 1 1 0.111498 0.000000 - 10 C4 CT 4 0 0 1 1 0.436393 0.000000 - 11 H4 H1 0 0 0 1 1 0.091286 0.000000 - 12 C5 CT 0 0 0 1 1 0.036980 0.000000 - 13 H5 H1 0 0 0 1 1 0.127831 0.000000 - 14 C6 CT 0 0 0 1 1 0.076400 0.000000 - 15 H6 H1 0 0 0 1 1 0.041079 0.000000 - 16 O6 OH 0 0 0 1 1 -0.406753 0.000000 - 17 HO6 HO 0 0 0 1 1 0.097859 0.000000 - 18 C7 CT 0 0 0 1 1 0.028666 0.000000 - 192H7 H1 0 0 0 1 1 0.132550 0.000000 - 203H7 H1 0 0 0 1 1 0.132550 0.000000 - 21 O7 OH 0 0 0 1 1 -0.668904 0.000000 - 22 HO7 HO 0 0 0 1 1 0.412396 0.000000 - 23 O3 OG 5 0 0 1 1 -0.203030 0.000000 - 1 2 - 1 3 - 1 4 - 3 12 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 8 23 - 10 11 - 10 12 - 12 13 - 12 14 - 14 15 - 14 16 - 14 18 - 16 17 - 18 19 - 18 20 - 18 21 - 21 22 diff --git a/src/data/amber_q/HP2.frg b/src/data/amber_q/HP2.frg deleted file mode 100644 index 34e82b7..0000000 --- a/src/data/amber_q/HP2.frg +++ /dev/null @@ -1,49 +0,0 @@ -# This is an automatically generated fragment file -# -$HP2 - 22 1 1 0 -HP2 - 1 C1 AC 3 0 0 1 1 -0.010164 0.000000 - 2 H1 H2 0 0 0 1 1 0.240927 0.000000 - 3 OR OS 0 0 0 1 1 -0.252805 0.000000 - 4 C2 CT 0 0 0 1 1 -0.006072 0.000000 - 5 H2 H1 0 0 0 1 1 0.134561 0.000000 - 6 O2 OH 0 0 0 1 1 -0.610787 0.000000 - 7 HO2 HO 0 0 0 1 1 0.560263 0.000000 - 8 C3 CT 0 0 0 1 1 0.033998 0.000000 - 9 H3 H1 0 0 0 1 1 0.234578 0.000000 - 10 O3 OG 4 0 0 1 1 -0.082473 0.000000 - 11 C4 CT 5 0 0 1 1 -0.836484 0.000000 - 12 H4 H1 0 0 0 1 1 0.429570 0.000000 - 13 C5 CT 0 0 0 1 1 -0.033855 0.000000 - 14 H5 H1 0 0 0 1 1 0.246413 0.000000 - 15 C6 CT 0 0 0 1 1 0.209473 0.000000 - 16 H6 H1 0 0 0 1 1 0.201307 0.000000 - 17 O6 OH 0 0 0 1 1 -0.639374 0.000000 - 18 HO6 HO 0 0 0 1 1 0.424900 0.000000 - 19 C7 CT 0 0 0 1 1 0.105186 0.000000 - 202H7 H1 0 0 0 1 1 0.004214 0.000000 - 213H7 H1 0 0 0 1 1 0.004214 0.000000 - 22 O7 OG 6 0 0 1 1 -0.357590 0.000000 - 1 2 - 1 3 - 1 4 - 3 13 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 8 11 - 11 12 - 11 13 - 13 14 - 13 15 - 15 16 - 15 17 - 15 19 - 17 18 - 19 20 - 19 21 - 19 22 diff --git a/src/data/amber_q/HP3.frg b/src/data/amber_q/HP3.frg deleted file mode 100644 index 5325fb6..0000000 --- a/src/data/amber_q/HP3.frg +++ /dev/null @@ -1,57 +0,0 @@ -# This is an automatically generated fragment file -# -$HP3 - 26 1 1 0 -HP3 - 1 C1 AC 3 0 0 1 1 -0.181949 0.000000 - 2 H1 H2 0 0 0 1 1 0.216044 0.000000 - 3 OR OS 0 0 0 1 1 -0.229481 0.000000 - 4 C2 CT 0 0 0 1 1 0.277637 0.000000 - 5 H2 H1 0 0 0 1 1 0.089495 0.000000 - 6 O2 OH 0 0 0 1 1 -0.894528 0.000000 - 7 HO2 HO 0 0 0 1 1 0.594996 0.000000 - 8 C3 CT 0 0 0 1 1 0.029277 0.000000 - 9 H3 H1 0 0 0 1 1 0.136134 0.000000 - 10 O3 OH 0 0 0 1 1 -0.774477 0.000000 - 11 HO3 HO 0 0 0 1 1 0.501260 0.000000 - 12 C4 CT 0 0 0 1 1 0.451101 0.000000 - 13 H4 H1 0 0 0 1 1 0.070853 0.000000 - 14 O4 OH 0 0 0 1 1 -0.974205 0.000000 - 15 HO4 HO 0 0 0 1 1 0.572360 0.000000 - 16 C5 CT 0 0 0 1 1 0.055923 0.000000 - 17 H5 H1 0 0 0 1 1 0.029069 0.000000 - 18 C6 CT 0 0 0 1 1 0.244883 0.000000 - 19 H6 H1 0 0 0 1 1 0.089606 0.000000 - 20 O6 OH 0 0 0 1 1 -0.621510 0.000000 - 21 HO6 HO 0 0 0 1 1 0.412202 0.000000 - 22 C7 CT 0 0 0 1 1 0.054009 0.000000 - 232H7 H1 0 0 0 1 1 0.050176 0.000000 - 243H7 H1 0 0 0 1 1 0.050176 0.000000 - 25 O7 OH 0 0 0 1 1 -0.708732 0.000000 - 26 HO7 HO 0 0 0 1 1 0.459681 0.000000 - 1 2 - 1 3 - 1 4 - 3 16 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 8 12 - 10 11 - 12 13 - 12 14 - 12 16 - 14 15 - 16 17 - 16 18 - 18 19 - 18 20 - 18 22 - 20 21 - 22 23 - 22 24 - 22 25 - 25 26 diff --git a/src/data/amber_q/HP4.frg b/src/data/amber_q/HP4.frg deleted file mode 100644 index 03eef07..0000000 --- a/src/data/amber_q/HP4.frg +++ /dev/null @@ -1,47 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$HP4 - 20 1 1 0 -HP4 - 1 C1 AC 0 0 0 1 1 0.000000 0.000000 - 2 O1 OG 3 0 0 1 1 0.000000 0.000000 - 3 OR OS 0 0 0 1 1 -0.300000 0.000000 - 4 C2 CT 4 0 0 1 1 -0.050000 0.000000 - 5 H2 H2 0 0 0 1 1 0.000000 0.000000 - 6 C3 CT 0 0 0 1 1 0.250000 0.000000 - 7 H3 H1 0 0 0 1 1 0.050000 0.000000 - 8 O3 OH 0 0 0 1 1 -0.490000 0.000000 - 9 HO3 HO 0 0 0 1 1 0.190000 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6 3 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 7 3 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 8 5 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 9 5 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 10 1 3 13 10 0 0 - 0 0.000000 0.00000E+00 - 11 1 3 13 15 0 0 - 0 0.000000 0.00000E+00 - 12 1 3 13 16 0 0 - 0 0.000000 0.00000E+00 - 13 1 4 6 10 0 0 - 0 0.000000 0.00000E+00 - 14 1 4 6 11 0 0 - 0 0.000000 0.00000E+00 - 15 1 4 6 12 0 0 - 0 0.000000 0.00000E+00 - 16 7 4 6 10 0 0 - 0 0.000000 0.00000E+00 - 17 7 4 6 11 0 0 - 0 0.000000 0.00000E+00 - 18 7 4 6 12 0 0 - 0 0.000000 0.00000E+00 - 19 4 6 10 13 0 0 - 0 0.000000 0.00000E+00 - 20 4 6 10 14 0 0 - 0 0.000000 0.00000E+00 - 21 11 6 10 13 0 0 - 0 0.000000 0.00000E+00 - 22 11 6 10 14 0 0 - 0 0.000000 0.00000E+00 - 23 12 6 10 13 0 0 - 0 0.000000 0.00000E+00 - 24 12 6 10 14 0 0 - 0 0.000000 0.00000E+00 - 25 9 8 17 15 0 0 - 0 0.000000 0.00000E+00 - 26 9 8 17 18 0 0 - 0 0.000000 0.00000E+00 - 27 9 8 17 19 0 0 - 0 0.000000 0.00000E+00 - 28 6 10 13 3 0 0 - 0 0.000000 0.00000E+00 - 29 6 10 13 15 0 0 - 0 0.000000 0.00000E+00 - 30 6 10 13 16 0 0 - 0 0.000000 0.00000E+00 - 31 14 10 13 3 0 0 - 0 0.000000 0.00000E+00 - 32 14 10 13 15 0 0 - 0 0.000000 0.00000E+00 - 33 14 10 13 16 0 0 - 0 0.000000 0.00000E+00 - 34 3 13 15 17 0 0 - 0 0.000000 0.00000E+00 - 35 3 13 15 20 0 0 - 0 0.000000 0.00000E+00 - 36 10 13 15 17 0 0 - 0 0.000000 0.00000E+00 - 37 10 13 15 20 0 0 - 0 0.000000 0.00000E+00 - 38 16 13 15 17 0 0 - 0 0.000000 0.00000E+00 - 39 16 13 15 20 0 0 - 0 0.000000 0.00000E+00 - 40 13 15 17 8 0 0 - 0 0.000000 0.00000E+00 - 41 13 15 17 18 0 0 - 0 0.000000 0.00000E+00 - 42 13 15 17 19 0 0 - 0 0.000000 0.00000E+00 - 43 20 15 17 8 0 0 - 0 0.000000 0.00000E+00 - 44 20 15 17 18 0 0 - 0 0.000000 0.00000E+00 - 45 20 15 17 19 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/HP5.frg b/src/data/amber_q/HP5.frg deleted file mode 100644 index 097bdfd..0000000 --- a/src/data/amber_q/HP5.frg +++ /dev/null @@ -1,65 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$HP5 - 29 1 1 0 -HP5 - 1 C1 AC 3 0 0 1 1 0.000000 0.000000 - 2 H1 H2 0 0 0 1 1 0.000000 0.000000 - 3 OR OS 0 0 0 1 1 -0.300000 0.000000 - 4 C2 CT 0 0 0 1 1 0.250000 0.000000 - 5 H2 H1 0 0 0 1 1 0.050000 0.000000 - 6 O2 OH 0 0 0 1 1 -0.490000 0.000000 - 7 HO2 HO 0 0 0 1 1 0.190000 0.000000 - 8 C3 CT 0 0 0 1 1 0.250000 0.000000 - 9 H3 H1 0 0 0 1 1 0.050000 0.000000 - 10 O3 OG 4 0 0 1 1 -0.300000 0.000000 - 11 C4 CT 0 0 0 1 1 0.250000 0.000000 - 12 H4 H1 0 0 0 1 1 0.050000 0.000000 - 13 O4 OH 0 0 0 1 1 -0.490000 0.000000 - 14 HO4 HO 0 0 0 1 1 0.190000 0.000000 - 15 C5 CT 0 0 0 1 1 0.250000 0.000000 - 16 H5 H1 0 0 0 1 1 0.050000 0.000000 - 17 C6 CT 0 0 0 1 1 0.250000 0.000000 - 18 H6 H1 0 0 0 1 1 0.050000 0.000000 - 19 O6 OH 0 0 0 1 1 -0.490000 0.000000 - 20 HO6 HO 0 0 0 1 1 0.190000 0.000000 - 21 C7 CT 0 0 0 1 1 0.200000 0.000000 - 222H7 H1 0 0 0 1 1 0.050000 0.000000 - 233H7 H1 0 0 0 1 1 0.050000 0.000000 - 24 OE OS 0 0 0 1 1 -0.300000 0.000000 - 25 C8 C 0 1 0 1 1 0.640000 0.000000 - 262H8 H 0 0 0 1 1 0.270000 0.000000 - 273H8 H 0 0 0 1 1 0.270000 0.000000 - 28 O81 O 0 0 0 1 1 -0.570000 0.000000 - 29 N8 N 0 1 0 1 1 -0.610000 0.000000 - 1 2 - 1 3 - 1 4 - 3 15 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 8 11 - 11 12 - 11 13 - 11 15 - 13 14 - 15 16 - 15 17 - 17 18 - 17 19 - 17 21 - 19 20 - 21 22 - 21 23 - 21 24 - 24 25 - 25 28 - 25 29 - 26 29 - 27 29 diff --git a/src/data/amber_q/HP5.sgm b/src/data/amber_q/HP5.sgm deleted file mode 100644 index a7f2594..0000000 --- a/src/data/amber_q/HP5.sgm +++ /dev/null @@ -1,373 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 29 29 50 74 2 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - AC -0.013624 0.000000 - 2 H1 0 0 0 1 1 - H2 0.199162 0.000000 - 3 OR 0 0 0 1 1 - OS -0.284750 0.000000 - 4 C2 0 0 0 1 1 - CT 0.006143 0.000000 - 5 H2 0 0 0 1 1 - H1 0.212560 0.000000 - 6 O2 0 0 0 1 1 - OH -0.726817 0.000000 - 7 HO2 0 0 0 1 1 - HO 0.495603 0.000000 - 8 C3 0 0 0 1 1 - CT 0.110882 0.000000 - 9 H3 0 0 0 1 1 - H1 0.101212 0.000000 - 10 O3 4 0 0 1 1 - OG -0.317640 0.000000 - 11 C4 0 0 0 1 1 - CT 0.272880 0.000000 - 12 H4 0 0 0 1 1 - H1 0.163223 0.000000 - 13 O4 0 0 0 1 1 - OH -0.716518 0.000000 - 14 HO4 0 0 0 1 1 - HO 0.403403 0.000000 - 15 C5 0 0 0 1 1 - CT -0.009616 0.000000 - 16 H5 0 0 0 1 1 - H1 0.157224 0.000000 - 17 C6 0 0 0 1 1 - CT 0.093350 0.000000 - 18 H6 0 0 0 1 1 - H1 0.130503 0.000000 - 19 O6 0 0 0 1 1 - OH -0.696279 0.000000 - 20 HO6 0 0 0 1 1 - HO 0.399562 0.000000 - 21 C7 0 0 0 1 1 - CT 0.028925 0.000000 - 222H7 0 0 0 1 1 - H1 0.144921 0.000000 - 233H7 0 0 0 1 1 - H1 0.144921 0.000000 - 24 OE 0 0 0 1 1 - OS -0.283339 0.000000 - 25 C8 0 1 0 1 1 - C 0.484480 0.000000 - 262H8 0 0 0 1 1 - H 0.311158 0.000000 - 273H8 0 0 0 1 1 - H 0.311158 0.000000 - 28 O81 0 0 0 1 1 - O -0.665550 0.000000 - 29 N8 0 1 0 1 1 - N -0.457137 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 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25 0 0 - 0 0.000000 0.00000E+00 - 69 21 24 25 28 0 0 - 0 0.000000 0.00000E+00 - 70 21 24 25 29 0 0 - 0 0.000000 0.00000E+00 - 71 24 25 29 26 0 0 - 0 0.000000 0.00000E+00 - 72 24 25 29 27 0 0 - 0 0.000000 0.00000E+00 - 73 28 25 29 26 0 0 - 0 0.000000 0.00000E+00 - 74 28 25 29 27 0 0 - 0 0.000000 0.00000E+00 - 1 29 24 25 28 0 0 - 0 0.000000 0.00000E+00 - 2 25 26 29 27 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/HPD.frg b/src/data/amber_q/HPD.frg deleted file mode 100644 index f02d0a3..0000000 --- a/src/data/amber_q/HPD.frg +++ /dev/null @@ -1,41 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$HPD - 25 1 1 0 -HPD - 1 C1 AC 0 0 0 1 1 0.270018 0.000000 - 2 H1 H2 0 0 0 1 1 0.105146 0.000000 - 3 O1 OG 3 0 0 1 1 -0.119726 0.000000 - 4 C2 CT 0 0 0 1 1 0.329208 0.000000 - 5 H2 H1 0 0 0 1 1 -0.144260 0.000000 - 6 O2 OH 0 0 0 1 1 -0.654974 0.000000 - 7 HO2 HO 0 0 0 1 1 0.335454 0.000000 - 8 C3 CT 4 0 0 1 1 0.095980 0.000000 - 9 H3 H2 0 0 0 1 1 0.004419 0.000000 - 10 C4 CT 0 0 0 1 1 0.485617 0.000000 - 11 H4 H1 0 0 0 1 1 0.046742 0.000000 - 12 O4 OH 0 0 0 1 1 -0.776649 0.000000 - 13 HO4 HO 0 0 0 1 1 0.338885 0.000000 - 14 C5 CT 0 0 0 1 1 -0.045452 0.000000 - 15 H5 H1 0 0 0 1 1 0.096821 0.000000 - 16 OR OS 0 0 0 1 1 -0.358757 0.000000 - 17 C6 CT 0 0 0 1 1 0.140161 0.000000 - 18 H6 H1 0 0 0 1 1 0.098666 0.000000 - 19 O6 OH 0 0 0 1 1 -0.699268 0.000000 - 20 HO6 HO 0 0 0 1 1 0.435355 0.000000 - 21 C7 CT 0 0 0 1 1 0.465703 0.000000 - 222H7 H1 0 0 0 1 1 -0.072464 0.000000 - 233H7 H1 0 0 0 1 1 -0.072464 0.000000 - 24 O7 OH 0 0 0 1 1 -0.748713 0.000000 - 25 HO7 HO 0 0 0 1 1 0.444552 0.000000 - 1 4 8 10 14 16 1 - 2 1 3 - 5 4 6 7 - 9 8 - 11 10 12 13 - 15 14 17 21 24 25 - 18 17 19 20 - 22 21 23 - diff --git a/src/data/amber_q/HXO.frg b/src/data/amber_q/HXO.frg deleted file mode 100644 index cfa916f..0000000 --- a/src/data/amber_q/HXO.frg +++ /dev/null @@ -1,38 +0,0 @@ -# This is an automatically generated fragment file -# -$HXO - 17 1 1 0 -HXO - 1 C1 C 3 1 0 1 1 0.576548 0.000000 - 2 O1 O2 0 0 0 1 1 -0.716030 0.000000 - 3 C2 CT 0 0 0 1 1 0.150222 0.000000 - 42H2 HC 0 0 0 1 1 -0.005370 0.000000 - 53H2 HC 0 0 0 1 1 -0.005370 0.000000 - 6 C3 CT 0 0 0 1 1 0.002475 0.000000 - 72H3 HC 0 0 0 1 1 -0.001237 0.000000 - 83H3 HC 0 0 0 1 1 -0.001237 0.000000 - 9 C4 CT 0 0 0 1 1 0.014959 0.000000 - 102H4 HC 0 0 0 1 1 -0.007480 0.000000 - 113H4 HC 0 0 0 1 1 -0.007480 0.000000 - 12 C5 CT 0 0 0 1 1 0.032564 0.000000 - 132H5 HC 0 0 0 1 1 -0.016282 0.000000 - 143H5 HC 0 0 0 1 1 -0.016282 0.000000 - 15 C6 CT 4 0 0 1 1 0.090772 0.000000 - 162H6 HC 0 0 0 1 1 -0.045386 0.000000 - 173H6 HC 0 0 0 1 1 -0.045386 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 6 9 - 9 10 - 9 11 - 9 12 - 12 13 - 12 14 - 12 15 - 15 16 - 15 17 diff --git a/src/data/amber_q/IPS.frg b/src/data/amber_q/IPS.frg deleted file mode 100644 index aa7ed7a..0000000 --- a/src/data/amber_q/IPS.frg +++ /dev/null @@ -1,16 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$IPS - 5 1 1 0 -IPS - 1 P P 0 0 0 1 1 0.000000 0.000000 - 2 O1 O2 0 0 0 1 1 -0.500000 0.000000 - 3 O2 O2 0 0 0 1 1 -0.500000 0.000000 - 4 O3 O2 0 0 0 1 1 -0.500000 0.000000 - 5 O4 O2 0 0 0 1 1 -0.500000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 diff --git a/src/data/amber_q/KD1.frg b/src/data/amber_q/KD1.frg deleted file mode 100644 index 9eabeb9..0000000 --- a/src/data/amber_q/KD1.frg +++ /dev/null @@ -1,57 +0,0 @@ -# This is an automatically generated fragment file -# -$KD1 - 26 1 1 0 -KD1 - 1 C1 C 0 1 0 1 1 0.518979 0.000000 - 2 O1 O 0 0 0 1 1 -0.508304 0.000000 - 3 O OH 0 0 0 1 1 -0.279281 0.000000 - 4 HO HO 0 0 0 1 1 0.360363 0.000000 - 5 OR OS 0 0 0 1 1 -0.294817 0.000000 - 6 C2 AC 3 0 0 1 1 0.036168 0.000000 - 7 C3 CT 0 0 0 1 1 -0.154673 0.000000 - 82H3 HC 0 0 0 1 1 0.125934 0.000000 - 93H3 HC 0 0 0 1 1 0.125934 0.000000 - 10 C4 CT 0 0 0 1 1 -0.065200 0.000000 - 11 H4 H1 0 0 0 1 1 0.193700 0.000000 - 12 C5 CT 0 0 0 1 1 0.020912 0.000000 - 13 H5 H1 0 0 0 1 1 0.171043 0.000000 - 14 C6 CT 0 0 0 1 1 -0.006439 0.000000 - 15 H6 H1 0 0 0 1 1 0.128707 0.000000 - 16 C7 CT 0 0 0 1 1 0.204488 0.000000 - 17 H7 H1 0 0 0 1 1 0.150785 0.000000 - 18 O7 OH 0 0 0 1 1 -0.696350 0.000000 - 19 HO7 HO 0 0 0 1 1 0.472670 0.000000 - 20 C8 CT 0 0 0 1 1 0.006360 0.000000 - 212H8 H1 0 0 0 1 1 0.092572 0.000000 - 223H8 H1 0 0 0 1 1 0.092572 0.000000 - 23 O8 OH 0 0 0 1 1 -0.659409 0.000000 - 24 HO8 HO 0 0 0 1 1 0.385334 0.000000 - 25 O4 OG 4 0 0 1 1 -0.267058 0.000000 - 26 O5 OG 5 0 0 1 1 -0.154990 0.000000 - 1 2 - 1 3 - 1 6 - 3 4 - 5 6 - 5 14 - 6 7 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 25 - 12 13 - 12 14 - 12 26 - 14 15 - 14 16 - 16 17 - 16 18 - 16 20 - 18 19 - 20 21 - 20 22 - 20 23 - 23 24 diff --git a/src/data/amber_q/KD2.frg b/src/data/amber_q/KD2.frg deleted file mode 100644 index ef58053..0000000 --- a/src/data/amber_q/KD2.frg +++ /dev/null @@ -1,59 +0,0 @@ -# This is an automatically generated fragment file -# -$KD2 - 27 1 1 0 -KD2 - 1 C1 C 0 1 0 1 1 0.547862 0.000000 - 2 O1 O 0 0 0 1 1 -0.540830 0.000000 - 3 O OH 0 0 0 1 1 -0.269611 0.000000 - 4 HO HO 0 0 0 1 1 0.336841 0.000000 - 5 OR OS 0 0 0 1 1 -0.338267 0.000000 - 6 C2 CT 3 0 0 1 1 0.224276 0.000000 - 7 C3 CT 0 0 0 1 1 -0.099141 0.000000 - 82H3 HC 0 0 0 1 1 0.092366 0.000000 - 93H3 HC 0 0 0 1 1 0.092366 0.000000 - 10 C4 CT 0 0 0 1 1 -0.010965 0.000000 - 11 H4 H1 0 0 0 1 1 0.109685 0.000000 - 12 C5 CT 0 0 0 1 1 0.055712 0.000000 - 13 H5 H1 0 0 0 1 1 -0.152967 0.000000 - 14 O5 OH 0 0 0 1 1 -0.463618 0.000000 - 15 HO5 HO 0 0 0 1 1 0.366899 0.000000 - 16 C6 CT 0 0 0 1 1 -0.055565 0.000000 - 17 H6 H1 0 0 0 1 1 0.278002 0.000000 - 18 C7 CT 0 0 0 1 1 0.091959 0.000000 - 19 H7 H1 0 0 0 1 1 0.178914 0.000000 - 20 O7 OH 0 0 0 1 1 -1.022990 0.000000 - 21 HO7 HO 0 0 0 1 1 0.766683 0.000000 - 22 C8 CT 0 0 0 1 1 0.048311 0.000000 - 232H8 H1 0 0 0 1 1 0.029467 0.000000 - 243H8 H1 0 0 0 1 1 0.029467 0.000000 - 25 O8 OH 0 0 0 1 1 -0.413185 0.000000 - 26 HO8 HO 0 0 0 1 1 0.337109 0.000000 - 27 O4 OG 4 0 0 1 1 -0.218780 0.000000 - 1 2 - 1 3 - 1 6 - 3 4 - 5 6 - 5 16 - 6 7 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 27 - 12 13 - 12 14 - 12 16 - 14 15 - 16 17 - 16 18 - 18 19 - 18 20 - 18 22 - 20 21 - 22 23 - 22 24 - 22 25 - 25 26 diff --git a/src/data/amber_q/KD3.frg b/src/data/amber_q/KD3.frg deleted file mode 100644 index 782a3c6..0000000 --- a/src/data/amber_q/KD3.frg +++ /dev/null @@ -1,59 +0,0 @@ -# This is an automatically generated fragment file -# -$KD3 - 27 1 1 0 -KD3 - 1 C1 C 0 1 0 1 1 1.044383 0.000000 - 2 O1A O2 0 0 0 1 1 -0.935696 0.000000 - 3 O1B O2 0 0 0 1 1 -0.935696 0.000000 - 4 OR OS 0 0 0 1 1 -0.169597 0.000000 - 5 C2 AC 3 0 0 1 1 0.172224 0.000000 - 6 C3 CT 0 0 0 1 1 -0.256355 0.000000 - 72H3 HC 0 0 0 1 1 0.125604 0.000000 - 83H3 HC 0 0 0 1 1 0.125604 0.000000 - 9 C4 CT 0 0 0 1 1 0.121398 0.000000 - 10 H4 H1 0 0 0 1 1 0.084283 0.000000 - 11 O4 OH 0 0 0 1 1 -0.642891 0.000000 - 12 HO4 HO 0 0 0 1 1 0.436456 0.000000 - 13 C5 CT 0 0 0 1 1 0.091253 0.000000 - 14 H5 H1 0 0 0 1 1 -0.134499 0.000000 - 15 O5 OH 0 0 0 1 1 -0.594336 0.000000 - 16 HO5 HO 0 0 0 1 1 0.472890 0.000000 - 17 C6 CT 0 0 0 1 1 -0.183187 0.000000 - 18 H6 H1 0 0 0 1 1 0.123957 0.000000 - 19 C7 CT 0 0 0 1 1 0.086963 0.000000 - 20 H7 H1 0 0 0 1 1 0.184972 0.000000 - 21 O7 OH 0 0 0 1 1 -0.332596 0.000000 - 22 HO7 HO 0 0 0 1 1 0.099128 0.000000 - 23 C8 CT 0 0 0 1 1 0.141777 0.000000 - 242H8 H1 0 0 0 1 1 0.052594 0.000000 - 253H8 H1 0 0 0 1 1 0.052594 0.000000 - 26 O8 OH 0 0 0 1 1 -0.603639 0.000000 - 27 HO8 HO 0 0 0 1 1 0.372412 0.000000 - 1 2 - 1 3 - 1 5 - 4 5 - 4 17 - 5 6 - 6 7 - 6 8 - 6 9 - 9 10 - 9 11 - 9 13 - 11 12 - 13 14 - 13 15 - 13 17 - 15 16 - 17 18 - 17 19 - 19 20 - 19 21 - 19 23 - 21 22 - 23 24 - 23 25 - 23 26 - 26 27 diff --git a/src/data/amber_q/KD4.frg b/src/data/amber_q/KD4.frg deleted file mode 100644 index 55afd7d..0000000 --- a/src/data/amber_q/KD4.frg +++ /dev/null @@ -1,55 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$KD4 - 24 1 1 0 -KD4 - 1 C1 C 0 1 0 1 1 0.800000 0.000000 - 2 O1 O2 0 0 0 1 1 -0.900000 0.000000 - 3 O O2 0 0 0 1 1 -0.900000 0.000000 - 4 OR OS 0 0 0 1 1 -0.300000 0.000000 - 5 C2 AC 3 0 0 1 1 0.000000 0.000000 - 6 C3 CT 0 0 0 1 1 -0.100000 0.000000 - 72H3 HC 0 0 0 1 1 0.050000 0.000000 - 83H3 HC 0 0 0 1 1 0.050000 0.000000 - 9 C4 CT 0 0 0 1 1 0.250000 0.000000 - 10 H4 H1 0 0 0 1 1 0.050000 0.000000 - 11 O4 OG 4 0 0 1 1 -0.300000 0.000000 - 12 C5 CT 5 0 0 1 1 -0.050000 0.000000 - 13 H5 H1 0 0 0 1 1 0.050000 0.000000 - 14 C6 CT 0 0 0 1 1 0.250000 0.000000 - 15 H6 H1 0 0 0 1 1 0.050000 0.000000 - 16 C7 CT 0 0 0 1 1 0.250000 0.000000 - 17 H7 H1 0 0 0 1 1 0.050000 0.000000 - 18 O7 OH 0 0 0 1 1 -0.490000 0.000000 - 19 HO7 HO 0 0 0 1 1 0.190000 0.000000 - 20 C8 CT 0 0 0 1 1 0.200000 0.000000 - 212H8 H1 0 0 0 1 1 0.050000 0.000000 - 223H8 H1 0 0 0 1 1 0.050000 0.000000 - 23 O8 OH 0 0 0 1 1 -0.490000 0.000000 - 24 HO8 HO 0 0 0 1 1 0.190000 0.000000 - 1 2 - 1 3 - 1 5 - 4 5 - 4 14 - 5 6 - 6 7 - 6 8 - 6 9 - 9 10 - 9 11 - 9 12 - 12 13 - 12 14 - 14 15 - 14 16 - 16 17 - 16 18 - 16 20 - 18 19 - 20 21 - 20 22 - 20 23 - 23 24 diff --git a/src/data/amber_q/KD4.sgm b/src/data/amber_q/KD4.sgm deleted file mode 100644 index ea87111..0000000 --- a/src/data/amber_q/KD4.sgm +++ /dev/null @@ -1,307 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 24 24 42 60 1 0 1 1 - 0.000000 - 1 C1 0 1 0 1 1 - C 0.473407 0.000000 - 2 O1 0 0 0 1 1 - O2 -0.736704 0.000000 - 3 O 0 0 0 1 1 - O2 -0.736704 0.000000 - 4 OR 0 0 0 1 1 - OS -0.605275 0.000000 - 5 C2 3 0 0 1 1 - AC 0.339543 0.000000 - 6 C3 0 0 0 1 1 - CT -0.018770 0.000000 - 72H3 0 0 0 1 1 - HC 0.108290 0.000000 - 83H3 0 0 0 1 1 - HC 0.108290 0.000000 - 9 C4 0 0 0 1 1 - CT 0.015472 0.000000 - 10 H4 0 0 0 1 1 - H1 0.171605 0.000000 - 11 O4 4 0 0 1 1 - OG -0.263850 0.000000 - 12 C5 5 0 0 1 1 - CT -0.362258 0.000000 - 13 H5 0 0 0 1 1 - H1 0.255752 0.000000 - 14 C6 0 0 0 1 1 - CT -0.133148 0.000000 - 15 H6 0 0 0 1 1 - H1 0.128242 0.000000 - 16 C7 0 0 0 1 1 - CT 0.603049 0.000000 - 17 H7 0 0 0 1 1 - H1 0.023453 0.000000 - 18 O7 0 0 0 1 1 - OH -0.728146 0.000000 - 19 HO7 0 0 0 1 1 - HO 0.466143 0.000000 - 20 C8 0 0 0 1 1 - CT 0.001132 0.000000 - 212H8 0 0 0 1 1 - H1 0.100000 0.000000 - 223H8 0 0 0 1 1 - H1 0.100000 0.000000 - 23 O8 0 0 0 1 1 - OH -0.728146 0.000000 - 24 HO8 0 0 0 1 1 - HO 0.418623 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 5 0 0 - 0.000000 0.00000E+00 - 4 4 5 0 0 - 0.000000 0.00000E+00 - 5 4 14 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 6 7 0 0 - 0.000000 0.00000E+00 - 8 6 8 0 0 - 0.000000 0.00000E+00 - 9 6 9 0 0 - 0.000000 0.00000E+00 - 10 9 10 0 0 - 0.000000 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14 16 20 0 0 - 0 0.000000 0.00000E+00 - 43 15 14 16 17 0 0 - 0 0.000000 0.00000E+00 - 44 15 14 16 18 0 0 - 0 0.000000 0.00000E+00 - 45 15 14 16 20 0 0 - 0 0.000000 0.00000E+00 - 46 14 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 47 17 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 48 20 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 49 14 16 20 21 0 0 - 0 0.000000 0.00000E+00 - 50 14 16 20 22 0 0 - 0 0.000000 0.00000E+00 - 51 14 16 20 23 0 0 - 0 0.000000 0.00000E+00 - 52 17 16 20 21 0 0 - 0 0.000000 0.00000E+00 - 53 17 16 20 22 0 0 - 0 0.000000 0.00000E+00 - 54 17 16 20 23 0 0 - 0 0.000000 0.00000E+00 - 55 18 16 20 21 0 0 - 0 0.000000 0.00000E+00 - 56 18 16 20 22 0 0 - 0 0.000000 0.00000E+00 - 57 18 16 20 23 0 0 - 0 0.000000 0.00000E+00 - 58 16 20 23 24 0 0 - 0 0.000000 0.00000E+00 - 59 21 20 23 24 0 0 - 0 0.000000 0.00000E+00 - 60 22 20 23 24 0 0 - 0 0.000000 0.00000E+00 - 1 5 3 1 2 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/KD5.frg b/src/data/amber_q/KD5.frg deleted file mode 100644 index 5e2171b..0000000 --- a/src/data/amber_q/KD5.frg +++ /dev/null @@ -1,61 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$KD5 - 27 1 1 0 -KD5 - 1 C1 C 0 1 0 1 1 0.800000 0.000000 - 2 O1 O2 0 0 0 1 1 -0.900000 0.000000 - 3 O O2 0 0 0 1 1 -0.900000 0.000000 - 4 OR OS 0 0 0 1 1 -0.300000 0.000000 - 5 C2 AC 3 0 0 1 1 0.000000 0.000000 - 6 C3 CT 0 0 0 1 1 -0.100000 0.000000 - 72H3 HC 0 0 0 1 1 0.050000 0.000000 - 83H3 HC 0 0 0 1 1 0.050000 0.000000 - 9 C4 CT 0 0 0 1 1 0.250000 0.000000 - 10 H4 H1 0 0 0 1 1 0.050000 0.000000 - 11 O4 OH 0 0 0 1 1 -0.490000 0.000000 - 12 HO4 HO 0 0 0 1 1 0.190000 0.000000 - 13 C5 CT 0 0 0 1 1 0.250000 0.000000 - 14 H5 H1 0 0 0 1 1 0.050000 0.000000 - 15 O5 OH 0 0 0 1 1 -0.490000 0.000000 - 16 HO5 HO 0 0 0 1 1 0.190000 0.000000 - 17 C6 CT 0 0 0 1 1 0.250000 0.000000 - 18 H6 H1 0 0 0 1 1 0.050000 0.000000 - 19 C7 CT 0 0 0 1 1 0.250000 0.000000 - 20 H7 H1 0 0 0 1 1 0.050000 0.000000 - 21 O7 OH 0 0 0 1 1 -0.490000 0.000000 - 22 HO7 HO 0 0 0 1 1 0.190000 0.000000 - 23 C8 CT 0 0 0 1 1 0.200000 0.000000 - 242H8 H1 0 0 0 1 1 0.050000 0.000000 - 253H8 H1 0 0 0 1 1 0.050000 0.000000 - 26 O8 OH 0 0 0 1 1 -0.490000 0.000000 - 27 HO8 HO 0 0 0 1 1 0.190000 0.000000 - 1 2 - 1 3 - 1 5 - 4 5 - 4 17 - 5 6 - 6 7 - 6 8 - 6 9 - 9 10 - 9 11 - 9 13 - 11 12 - 13 14 - 13 15 - 13 17 - 15 16 - 17 18 - 17 19 - 19 20 - 19 21 - 19 23 - 21 22 - 23 24 - 23 25 - 23 26 - 26 27 diff --git a/src/data/amber_q/KD5.sgm b/src/data/amber_q/KD5.sgm deleted file mode 100644 index 64fb001..0000000 --- a/src/data/amber_q/KD5.sgm +++ /dev/null @@ -1,353 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 27 27 47 72 1 0 1 1 - 0.000000 - 1 C1 0 1 0 1 1 - C 0.473407 0.000000 - 2 O1 0 0 0 1 1 - O2 -0.736704 0.000000 - 3 O 0 0 0 1 1 - O2 -0.736704 0.000000 - 4 OR 0 0 0 1 1 - OS -0.605275 0.000000 - 5 C2 3 0 0 1 1 - AC 0.339543 0.000000 - 6 C3 0 0 0 1 1 - CT -0.018770 0.000000 - 72H3 0 0 0 1 1 - HC 0.078388 0.000000 - 83H3 0 0 0 1 1 - HC 0.078388 0.000000 - 9 C4 0 0 0 1 1 - CT 0.015471 0.000000 - 10 H4 0 0 0 1 1 - H1 0.080818 0.000000 - 11 O4 0 0 0 1 1 - OH -0.646505 0.000000 - 12 HO4 0 0 0 1 1 - HO 0.503250 0.000000 - 13 C5 0 0 0 1 1 - CT -0.058856 0.000000 - 14 H5 0 0 0 1 1 - H1 0.188953 0.000000 - 15 O5 0 0 0 1 1 - OH -0.728146 0.000000 - 16 HO5 0 0 0 1 1 - HO 0.508424 0.000000 - 17 C6 0 0 0 1 1 - CT -0.133148 0.000000 - 18 H6 0 0 0 1 1 - H1 0.141358 0.000000 - 19 C7 0 0 0 1 1 - CT 0.603049 0.000000 - 20 H7 0 0 0 1 1 - H1 0.023453 0.000000 - 21 O7 0 0 0 1 1 - OH -0.728146 0.000000 - 22 HO7 0 0 0 1 1 - HO 0.466143 0.000000 - 23 C8 0 0 0 1 1 - CT 0.001132 0.000000 - 242H8 0 0 0 1 1 - H1 0.100000 0.000000 - 253H8 0 0 0 1 1 - H1 0.100000 0.000000 - 26 O8 0 0 0 1 1 - OH -0.728146 0.000000 - 27 HO8 0 0 0 1 1 - HO 0.418623 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 5 0 0 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0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/KDN.frg b/src/data/amber_q/KDN.frg deleted file mode 100644 index fef0310..0000000 --- a/src/data/amber_q/KDN.frg +++ /dev/null @@ -1,43 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$KDN - 26 1 1 0 -KDN - 1 C1 C 0 1 0 1 1 1.257694 0.000000 - 2 O1 O2 0 0 0 1 1 -1.011582 0.000000 - 3 O O2 0 0 0 1 1 -1.011582 0.000000 - 4 C2 AC 3 0 0 1 1 0.200039 0.000000 - 5 C3 CT 0 0 0 1 1 0.076646 0.000000 - 62H3 HC 0 0 0 1 1 -0.120006 0.000000 - 73H3 HC 0 0 0 1 1 -0.120006 0.000000 - 8 C4 CT 0 0 0 1 1 0.808356 0.000000 - 9 H4 H1 0 0 0 1 1 -0.081409 0.000000 - 10 O4 OH 0 0 0 1 1 -0.777757 0.000000 - 11 HO4 HO 0 0 0 1 1 0.327976 0.000000 - 12 C5 CT 5 0 0 1 1 -0.487865 0.000000 - 13 H5 H1 0 0 0 1 1 0.138770 0.000000 - 14 C6 CT 0 0 0 1 1 0.448428 0.000000 - 15 H6 H1 0 0 0 1 1 -0.088631 0.000000 - 16 OR OS 0 0 0 1 1 -0.653128 0.000000 - 17 C7 CT 0 0 0 1 1 0.387545 0.000000 - 18 H7 H1 0 0 0 1 1 -0.084796 0.000000 - 19 O7 OH 0 0 0 1 1 -0.757907 0.000000 - 20 HO7 HO 0 0 0 1 1 0.419274 0.000000 - 21 C8 CT 0 0 0 1 1 0.632846 0.000000 - 222H8 H1 0 0 0 1 1 -0.071639 0.000000 - 233H8 H1 0 0 0 1 1 -0.071639 0.000000 - 24 N8 N 0 0 0 1 1 -1.228155 0.000000 - 252HN8 H 0 0 0 1 1 0.434264 0.000000 - 263HN8 H 0 0 0 1 1 0.434264 0.000000 - 1 4 5 8 12 14 16 4 - 2 1 3 - 6 5 7 - 9 8 10 11 - 12 13 - 15 14 17 21 24 - 18 17 19 20 - 22 21 23 - 25 24 26 - diff --git a/src/data/amber_q/LCX.frg b/src/data/amber_q/LCX.frg deleted file mode 100644 index 6ce5774..0000000 --- a/src/data/amber_q/LCX.frg +++ /dev/null @@ -1,61 +0,0 @@ -# Charges from 6-31G* optimized B3LYP/DZVP structure -# Using single-stage RESP fit -# -# esp -# range 0.4; spacing 0.035; factor 1.0 -# constrain xhn 2 5 4 3 -# constrain xhn 10 13 12 11 -# constrain 0.7341 9 -# constrain -0.5894 14 -# constrain -0.3479 1 -# constrain 0.2747 6 -# constrain equal 30 31 -# -$LCX - 23 1 1 0 -LCX - 1 N N 1 1 0 1 1 -0.347900 0.000000 - 2 H2 H 0 0 0 1 1 0.274700 0.000000 - 3 CA CT 0 0 0 1 1 -0.498102 0.000000 - 4 HA H1 0 0 0 1 1 0.082916 0.000000 - 5 C C 2 1 0 1 1 0.734100 0.000000 - 6 O O 0 0 0 1 1 -0.589400 0.000000 - 7 CB CT 0 0 0 1 1 0.707723 0.000000 - 82HB HC 0 0 0 1 1 -0.197502 0.000000 - 93HB HC 0 0 0 1 1 -0.115759 0.000000 - 10 CG CT 0 0 0 1 1 -0.029147 0.000000 - 112HG HC 0 0 0 1 1 0.002345 0.000000 - 123HG HC 0 0 0 1 1 -0.058389 0.000000 - 13 CD CT 0 0 0 1 1 -0.142735 0.000000 - 142HD HC 0 0 0 1 1 -0.039196 0.000000 - 153HD HC 0 0 0 1 1 0.062913 0.000000 - 16 CE CT 0 0 0 1 1 0.727637 0.000000 - 172HE H1 0 0 0 1 1 -0.139613 0.000000 - 183HE H1 0 0 0 1 1 -0.165745 0.000000 - 19 NZ NT 0 0 0 1 1 -0.921043 0.000000 - 202HZ H 0 0 0 1 1 0.305925 0.000000 - 21 CX C 0 1 0 1 1 1.074896 0.000000 - 22 OX1 O2 0 0 0 1 1 -0.864312 0.000000 - 23 OX2 O2 0 0 0 1 1 -0.864312 0.000000 - 1 3 - 1 2 - 3 7 - 3 5 - 3 4 - 5 6 - 7 10 - 7 9 - 7 8 - 10 13 - 10 12 - 10 11 - 13 16 - 13 15 - 13 14 - 16 19 - 16 18 - 16 17 - 19 21 - 19 20 - 21 23 - 21 22 diff --git a/src/data/amber_q/LPO.sgm b/src/data/amber_q/LPO.sgm deleted file mode 100644 index dd6b06a..0000000 --- a/src/data/amber_q/LPO.sgm +++ /dev/null @@ -1,177 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 17 16 24 28 1 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - CT 0.135769 0.000000 - 22H1 0 0 0 1 1 - H1 0.053943 0.000000 - 33H1 0 0 0 1 1 - H1 0.053943 0.000000 - 4 C2 0 0 0 1 1 - CT 0.196572 0.000000 - 5 H2 0 0 0 1 1 - H1 -0.018013 0.000000 - 6 O2 0 0 0 1 1 - OS -0.536934 0.000000 - 7 C3 0 0 0 1 1 - CT 0.298340 0.000000 - 82H3 0 0 0 1 1 - H1 0.007352 0.000000 - 93H3 0 0 0 1 1 - H1 0.007352 0.000000 - 10 O3 0 0 0 1 1 - OS -0.536934 0.000000 - 11 C4 4 1 0 1 1 - C 0.834997 0.000000 - 12 O4 0 0 0 1 1 - O -0.557784 0.000000 - 13 C5 0 1 0 1 1 - C 0.834997 0.000000 - 14 O5 0 0 0 1 1 - O -0.557784 0.000000 - 15 C6 5 0 0 1 1 - CT -0.083934 0.000000 - 162H6 0 0 0 1 1 - HC 0.036918 0.000000 - 173H6 0 0 0 1 1 - HC 0.036918 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 4 5 0 0 - 0.000000 0.00000E+00 - 5 4 6 0 0 - 0.000000 0.00000E+00 - 6 4 7 0 0 - 0.000000 0.00000E+00 - 7 6 13 0 0 - 0.000000 0.00000E+00 - 8 7 8 0 0 - 0.000000 0.00000E+00 - 9 7 9 0 0 - 0.000000 0.00000E+00 - 10 7 10 0 0 - 0.000000 0.00000E+00 - 11 10 11 0 0 - 0.000000 0.00000E+00 - 12 11 12 0 0 - 0.000000 0.00000E+00 - 13 13 14 0 0 - 0.000000 0.00000E+00 - 14 13 15 0 0 - 0.000000 0.00000E+00 - 15 15 16 0 0 - 0.000000 0.00000E+00 - 16 15 17 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 4 5 0 0 - 0.000000 0.00000E+00 - 5 1 4 6 0 0 - 0.000000 0.00000E+00 - 6 1 4 7 0 0 - 0.000000 0.00000E+00 - 7 5 4 6 0 0 - 0.000000 0.00000E+00 - 8 5 4 7 0 0 - 0.000000 0.00000E+00 - 9 6 4 7 0 0 - 0.000000 0.00000E+00 - 10 4 6 13 0 0 - 0.000000 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0 0.000000 0.00000E+00 - 12 1 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 13 5 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 14 5 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 15 5 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 16 6 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 17 6 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 18 6 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 19 4 6 13 14 0 0 - 0 0.000000 0.00000E+00 - 20 4 6 13 15 0 0 - 0 0.000000 0.00000E+00 - 21 4 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 22 8 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 23 9 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 24 7 10 11 12 0 0 - 0 0.000000 0.00000E+00 - 25 6 13 15 16 0 0 - 0 0.000000 0.00000E+00 - 26 6 13 15 17 0 0 - 0 0.000000 0.00000E+00 - 27 14 13 15 16 0 0 - 0 0.000000 0.00000E+00 - 28 14 13 15 17 0 0 - 0 0.000000 0.00000E+00 - 1 15 6 13 14 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/MA2.sgm b/src/data/amber_q/MA2.sgm deleted file mode 100644 index cc2145f..0000000 --- a/src/data/amber_q/MA2.sgm +++ /dev/null @@ -1,401 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 31 31 55 76 5 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - EC -0.369000 40.000000 - 2 H1 0 0 0 1 1 - H2 0.215830 20.000000 - 3 OR 0 0 0 1 1 - OS -0.206880 10.000000 - 4 C2 0 0 0 1 1 - CT 0.083830 20.000000 - 5 H2 0 0 0 1 1 - H1 0.162930 90.000000 - 6 N1 0 1 0 1 1 - N -0.502260 90.000000 - 7 HN1 0 0 0 1 1 - H 0.369430 50.000000 - 8 C21 0 1 0 1 1 - C 0.555440 50.000000 - 9 O21 0 0 0 1 1 - O -0.611940 70.000000 - 10 C22 0 0 0 1 1 - CT -0.187190 50.000000 - 112H22 0 0 0 1 1 - HC 0.062390 80.000000 - 123H22 0 0 0 1 1 - HC 0.062390 80.000000 - 134H22 0 0 0 1 1 - HC 0.062390 80.000000 - 14 C3 0 0 0 1 1 - CT -0.035280 90.000000 - 15 H3 0 0 0 1 1 - H1 0.108630 30.000000 - 16 N2 0 1 0 1 1 - N 0.084320 50.000000 - 17 HN2 0 0 0 1 1 - H 0.298000 60.000000 - 18 C31 0 1 0 1 1 - C 0.385370 70.000000 - 19 O31 0 0 0 1 1 - O -0.687460 60.000000 - 20 C32 0 0 0 1 1 - CT -0.111210 90.000000 - 212H32 0 0 0 1 1 - HC 0.037070 30.000000 - 223H32 0 0 0 1 1 - HC 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0.00000E+00 - 4 21 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 5 29 32 31 33 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/MAN.frg b/src/data/amber_q/MAN.frg deleted file mode 100644 index 7ff1222..0000000 --- a/src/data/amber_q/MAN.frg +++ /dev/null @@ -1,45 +0,0 @@ -# This is an automatically generated fragment file -# -$MAN - 20 1 1 0 -MAN - 1 C1 AC 3 0 0 1 1 -0.162607 0.000000 - 2 H1 H2 0 0 0 1 1 0.182851 0.000000 - 3 C2 CT 0 0 0 1 1 -0.080535 0.000000 - 4 H2 H1 0 0 0 1 1 0.173175 0.000000 - 5 O2 OG 4 0 0 1 1 -0.079068 0.000000 - 6 C3 CT 0 0 0 1 1 0.020952 0.000000 - 7 H3 H1 0 0 0 1 1 0.156462 0.000000 - 8 C4 CT 0 0 0 1 1 0.277312 0.000000 - 9 H4 H1 0 0 0 1 1 0.055141 0.000000 - 10 O4 OH 0 0 0 1 1 -0.666790 0.000000 - 11 HO4 HO 0 0 0 1 1 0.440190 0.000000 - 12 C5 CT 0 0 0 1 1 -0.000761 0.000000 - 13 H5 H1 0 0 0 1 1 0.105583 0.000000 - 14 OR OS 0 0 0 1 1 -0.246681 0.000000 - 15 C6 CT 0 0 0 1 1 0.090569 0.000000 - 162H6 H1 0 0 0 1 1 0.071777 0.000000 - 173H6 H1 0 0 0 1 1 0.071777 0.000000 - 18 O6 OH 0 0 0 1 1 -0.573637 0.000000 - 19 HO6 HO 0 0 0 1 1 0.359359 0.000000 - 20 O3 OG 5 0 0 1 1 -0.195069 0.000000 - 1 2 - 1 3 - 1 14 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 6 20 - 8 9 - 8 10 - 8 12 - 10 11 - 12 13 - 12 14 - 12 15 - 15 16 - 15 17 - 15 18 - 18 19 diff --git a/src/data/amber_q/NH4.frg b/src/data/amber_q/NH4.frg deleted file mode 100644 index c14a6c7..0000000 --- a/src/data/amber_q/NH4.frg +++ /dev/null @@ -1,16 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$NH4 - 5 1 1 0 -NH4 - 1 N N 0 0 0 1 1 -0.200000 0.000000 - 22H H 0 0 0 1 1 0.300000 0.000000 - 33H H 0 0 0 1 1 0.300000 0.000000 - 44H H 0 0 0 1 1 0.300000 0.000000 - 55H H 0 0 0 1 1 0.300000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 diff --git a/src/data/amber_q/NTR.frg b/src/data/amber_q/NTR.frg deleted file mode 100644 index 2f28f4a..0000000 --- a/src/data/amber_q/NTR.frg +++ /dev/null @@ -1,13 +0,0 @@ -# N-terminal cap fragment -# -$NTR - 6 1 1 0 -NTR - 1 C1 CT 0 0 0 1 1 -0.150000 0.000000 - 22H1 HC 0 0 0 1 1 0.050000 0.000000 - 33H1 HC 0 0 0 1 1 0.050000 0.000000 - 44H1 HC 0 0 0 1 1 0.050000 0.000000 - 5 C C 3 0 0 1 1 0.597300 0.000000 - 6 O O 0 0 0 1 1 -0.597300 0.000000 - 2 1 5 6 - 3 1 4 diff --git a/src/data/amber_q/Na.sgm b/src/data/amber_q/Na.sgm deleted file mode 100644 index 6698860..0000000 --- a/src/data/amber_q/Na.sgm +++ /dev/null @@ -1,7 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 1 0 0 0 0 0 1 1 - 0.000000 - 1Na 0 0 0 1 1 - Na 1.000000 0.000000 diff --git a/src/data/amber_q/O4P.frg b/src/data/amber_q/O4P.frg deleted file mode 100644 index 0e5096c..0000000 --- a/src/data/amber_q/O4P.frg +++ /dev/null @@ -1,14 +0,0 @@ -# This is an automatically generated fragment file -# -$O4P - 5 1 1 0 -O4P - 1 P P 3 0 0 1 1 1.222551 0.000000 - 2 OP1 OS 4 0 0 1 1 -0.275749 0.000000 - 3 OP2 O2 0 0 0 1 1 -0.818353 0.000000 - 4 OP3 O2 0 0 0 1 1 -0.818353 0.000000 - 5 OP4 OS 5 0 0 1 1 -0.310096 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 diff --git a/src/data/amber_q/PET.frg b/src/data/amber_q/PET.frg deleted file mode 100644 index 32fef1d..0000000 --- a/src/data/amber_q/PET.frg +++ /dev/null @@ -1,38 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$PET - 16 1 1 0 -PET - 1 C1 CT 3 0 0 1 1 -0.100000 0.000000 - 22H1 HC 0 0 0 1 1 0.050000 0.000000 - 33H1 HC 0 0 0 1 1 0.050000 0.000000 - 4 C2 CT 0 0 0 1 1 -0.100000 0.000000 - 52H2 HC 0 0 0 1 1 0.050000 0.000000 - 63H2 HC 0 0 0 1 1 0.050000 0.000000 - 7 C3 CT 0 0 0 1 1 -0.100000 0.000000 - 82H3 HC 0 0 0 1 1 0.050000 0.000000 - 93H3 HC 0 0 0 1 1 0.050000 0.000000 - 10 C4 CT 0 0 0 1 1 -0.100000 0.000000 - 112H4 HC 0 0 0 1 1 0.050000 0.000000 - 123H4 HC 0 0 0 1 1 0.050000 0.000000 - 13 C5 CT 0 0 0 1 1 -0.150000 0.000000 - 142H5 HC 0 0 0 1 1 0.050000 0.000000 - 153H5 HC 0 0 0 1 1 0.050000 0.000000 - 164H5 HC 0 0 0 1 1 0.050000 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 7 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 13 - 13 14 - 13 15 - 13 16 diff --git a/src/data/amber_q/PET.sgm b/src/data/amber_q/PET.sgm deleted file mode 100644 index 5f5d6cb..0000000 --- a/src/data/amber_q/PET.sgm +++ /dev/null @@ -1,187 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 16 15 27 33 0 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - CT -0.026814 0.000000 - 22H1 0 0 0 1 1 - HC 0.013407 0.000000 - 33H1 0 0 0 1 1 - HC 0.013407 0.000000 - 4 C2 0 0 0 1 1 - CT -0.100000 0.000000 - 52H2 0 0 0 1 1 - HC 0.050000 0.000000 - 63H2 0 0 0 1 1 - HC 0.050000 0.000000 - 7 C3 0 0 0 1 1 - CT -0.100000 0.000000 - 82H3 0 0 0 1 1 - HC 0.050000 0.000000 - 93H3 0 0 0 1 1 - HC 0.050000 0.000000 - 10 C4 0 0 0 1 1 - CT -0.100000 0.000000 - 112H4 0 0 0 1 1 - HC 0.050000 0.000000 - 123H4 0 0 0 1 1 - HC 0.050000 0.000000 - 13 C5 0 0 0 1 1 - CT -0.150000 0.000000 - 142H5 0 0 0 1 1 - HC 0.050000 0.000000 - 153H5 0 0 0 1 1 - HC 0.050000 0.000000 - 164H5 0 0 0 1 1 - HC 0.050000 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 4 5 0 0 - 0.000000 0.00000E+00 - 5 4 6 0 0 - 0.000000 0.00000E+00 - 6 4 7 0 0 - 0.000000 0.00000E+00 - 7 7 8 0 0 - 0.000000 0.00000E+00 - 8 7 9 0 0 - 0.000000 0.00000E+00 - 9 7 10 0 0 - 0.000000 0.00000E+00 - 10 10 11 0 0 - 0.000000 0.00000E+00 - 11 10 12 0 0 - 0.000000 0.00000E+00 - 12 10 13 0 0 - 0.000000 0.00000E+00 - 13 13 14 0 0 - 0.000000 0.00000E+00 - 14 13 15 0 0 - 0.000000 0.00000E+00 - 15 13 16 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 4 5 0 0 - 0.000000 0.00000E+00 - 5 1 4 6 0 0 - 0.000000 0.00000E+00 - 6 1 4 7 0 0 - 0.000000 0.00000E+00 - 7 5 4 6 0 0 - 0.000000 0.00000E+00 - 8 5 4 7 0 0 - 0.000000 0.00000E+00 - 9 6 4 7 0 0 - 0.000000 0.00000E+00 - 10 4 7 8 0 0 - 0.000000 0.00000E+00 - 11 4 7 9 0 0 - 0.000000 0.00000E+00 - 12 4 7 10 0 0 - 0.000000 0.00000E+00 - 13 8 7 9 0 0 - 0.000000 0.00000E+00 - 14 8 7 10 0 0 - 0.000000 0.00000E+00 - 15 9 7 10 0 0 - 0.000000 0.00000E+00 - 16 7 10 11 0 0 - 0.000000 0.00000E+00 - 17 7 10 12 0 0 - 0.000000 0.00000E+00 - 18 7 10 13 0 0 - 0.000000 0.00000E+00 - 19 11 10 12 0 0 - 0.000000 0.00000E+00 - 20 11 10 13 0 0 - 0.000000 0.00000E+00 - 21 12 10 13 0 0 - 0.000000 0.00000E+00 - 22 10 13 14 0 0 - 0.000000 0.00000E+00 - 23 10 13 15 0 0 - 0.000000 0.00000E+00 - 24 10 13 16 0 0 - 0.000000 0.00000E+00 - 25 14 13 15 0 0 - 0.000000 0.00000E+00 - 26 14 13 16 0 0 - 0.000000 0.00000E+00 - 27 15 13 16 0 0 - 0.000000 0.00000E+00 - 1 2 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 4 3 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 5 3 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 6 3 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 7 1 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 8 1 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 9 1 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 10 5 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 11 5 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 12 5 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 13 6 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 14 6 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 15 6 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 16 4 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 17 4 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 18 4 7 10 13 0 0 - 0 0.000000 0.00000E+00 - 19 8 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 20 8 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 21 8 7 10 13 0 0 - 0 0.000000 0.00000E+00 - 22 9 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 23 9 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 24 9 7 10 13 0 0 - 0 0.000000 0.00000E+00 - 25 7 10 13 14 0 0 - 0 0.000000 0.00000E+00 - 26 7 10 13 15 0 0 - 0 0.000000 0.00000E+00 - 27 7 10 13 16 0 0 - 0 0.000000 0.00000E+00 - 28 11 10 13 14 0 0 - 0 0.000000 0.00000E+00 - 29 11 10 13 15 0 0 - 0 0.000000 0.00000E+00 - 30 11 10 13 16 0 0 - 0 0.000000 0.00000E+00 - 31 12 10 13 14 0 0 - 0 0.000000 0.00000E+00 - 32 12 10 13 15 0 0 - 0 0.000000 0.00000E+00 - 33 12 10 13 16 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/PNT.frg b/src/data/amber_q/PNT.frg deleted file mode 100644 index 685a3c9..0000000 --- a/src/data/amber_q/PNT.frg +++ /dev/null @@ -1,34 +0,0 @@ -# This is an automatically generated fragment file -# -$PNT - 15 1 1 0 -PNT - 1 C1 CT 3 0 0 1 1 0.033906 0.000000 - 22H1 HC 0 0 0 1 1 -0.016953 0.000000 - 33H1 HC 0 0 0 1 1 -0.016953 0.000000 - 4 C2 CT 0 0 0 1 1 0.004668 0.000000 - 52H2 HC 0 0 0 1 1 -0.002334 0.000000 - 63H2 HC 0 0 0 1 1 -0.002334 0.000000 - 7 C3 CT 0 0 0 1 1 0.013981 0.000000 - 82H3 HC 0 0 0 1 1 -0.006990 0.000000 - 93H3 HC 0 0 0 1 1 -0.006990 0.000000 - 10 C4 CT 0 0 0 1 1 0.012201 0.000000 - 112H4 HC 0 0 0 1 1 -0.006101 0.000000 - 123H4 HC 0 0 0 1 1 -0.006101 0.000000 - 13 C5 CT 4 0 0 1 1 0.017278 0.000000 - 142H5 HC 0 0 0 1 1 -0.008639 0.000000 - 153H5 HC 0 0 0 1 1 -0.008639 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 7 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 13 - 13 14 - 13 15 diff --git a/src/data/amber_q/PO4.frg b/src/data/amber_q/PO4.frg deleted file mode 100644 index 619f3e1..0000000 --- a/src/data/amber_q/PO4.frg +++ /dev/null @@ -1,14 +0,0 @@ -# This is an automatically generated fragment file -# -$PO4 - 5 1 1 0 -PO4 - 1 OP1 OS 3 0 0 1 1 -0.139474 0.000000 - 2 P P 0 0 0 1 1 0.938933 0.000000 - 3 OP2 O2 0 0 0 1 1 -0.933153 0.000000 - 4 OP3 O2 0 0 0 1 1 -0.933153 0.000000 - 5 OP4 O2 0 0 0 1 1 -0.933153 0.000000 - 1 2 - 2 3 - 2 4 - 2 5 diff --git a/src/data/amber_q/PO4.sgm b/src/data/amber_q/PO4.sgm deleted file mode 100644 index 0436063..0000000 --- a/src/data/amber_q/PO4.sgm +++ /dev/null @@ -1,35 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 5 4 6 0 0 0 1 1 - 0.000000 - 1 OP1 3 0 0 1 1 - OS -0.139474 0.000000 - 2 P 0 0 0 1 1 - P 0.938933 0.000000 - 3 OP2 0 0 0 1 1 - O2 -0.933153 0.000000 - 4 OP3 0 0 0 1 1 - O2 -0.933153 0.000000 - 5 OP4 0 0 0 1 1 - O2 -0.933153 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 2 3 0 0 - 0.000000 0.00000E+00 - 3 2 4 0 0 - 0.000000 0.00000E+00 - 4 2 5 0 0 - 0.000000 0.00000E+00 - 1 1 2 3 0 0 - 0.000000 0.00000E+00 - 2 1 2 4 0 0 - 0.000000 0.00000E+00 - 3 1 2 5 0 0 - 0.000000 0.00000E+00 - 4 3 2 4 0 0 - 0.000000 0.00000E+00 - 5 3 2 5 0 0 - 0.000000 0.00000E+00 - 6 4 2 5 0 0 - 0.000000 0.00000E+00 diff --git a/src/data/amber_q/PPO.frg b/src/data/amber_q/PPO.frg deleted file mode 100644 index c7fa76d..0000000 --- a/src/data/amber_q/PPO.frg +++ /dev/null @@ -1,22 +0,0 @@ -# This is an automatically generated fragment file -# -$PPO - 9 1 1 0 -PPO - 1 O11 OS 3 0 0 1 1 -0.429501 0.000000 - 2 P1 P 0 0 0 1 1 0.311885 0.000000 - 3 O12 O2 0 0 0 1 1 -0.490521 0.000000 - 4 O13 O2 0 0 0 1 1 -0.490521 0.000000 - 5 O14 OS 0 0 0 1 1 -0.118311 0.000000 - 6 P2 P 0 0 0 1 1 1.139199 0.000000 - 7 O21 O2 0 0 0 1 1 -0.755746 0.000000 - 8 O22 O2 0 0 0 1 1 -0.755746 0.000000 - 9 O23 OS 4 0 0 1 1 -0.410738 0.000000 - 1 2 - 2 3 - 2 4 - 2 5 - 5 6 - 6 7 - 6 8 - 6 9 diff --git a/src/data/amber_q/RH2.frg b/src/data/amber_q/RH2.frg deleted file mode 100644 index 6d7ce2c..0000000 --- a/src/data/amber_q/RH2.frg +++ /dev/null @@ -1,47 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$RH2 - 20 1 1 0 -RH2 - 1 C1 AC 3 0 0 1 1 0.000000 0.000000 - 2 H1 H2 0 0 0 1 1 0.000000 0.000000 - 3 OR OS 0 0 0 1 1 -0.300000 0.000000 - 4 C2 CT 0 0 0 1 1 0.250000 0.000000 - 5 H2 H1 0 0 0 1 1 0.050000 0.000000 - 6 O2 OG 4 0 0 1 1 -0.300000 0.000000 - 7 C3 CT 0 0 0 1 1 0.250000 0.000000 - 8 H3 H1 0 0 0 1 1 0.050000 0.000000 - 9 O3 OH 0 0 0 1 1 -0.490000 0.000000 - 10 HO3 HO 0 0 0 1 1 0.190000 0.000000 - 11 C4 CT 0 0 0 1 1 0.250000 0.000000 - 12 H4 H1 0 0 0 1 1 0.050000 0.000000 - 13 O4 OH 0 0 0 1 1 -0.490000 0.000000 - 14 HO4 HO 0 0 0 1 1 0.190000 0.000000 - 15 C5 CT 0 0 0 1 1 0.250000 0.000000 - 16 H5 H1 0 0 0 1 1 0.050000 0.000000 - 17 C6 CT 0 0 0 1 1 -0.150000 0.000000 - 182H6 HC 0 0 0 1 1 0.050000 0.000000 - 193H6 HC 0 0 0 1 1 0.050000 0.000000 - 204H6 HC 0 0 0 1 1 0.050000 0.000000 - 1 2 - 1 3 - 1 4 - 3 15 - 4 5 - 4 6 - 4 7 - 7 8 - 7 9 - 7 11 - 9 10 - 11 12 - 11 13 - 11 15 - 13 14 - 15 16 - 15 17 - 17 18 - 17 19 - 17 20 diff --git a/src/data/amber_q/RH2.sgm b/src/data/amber_q/RH2.sgm deleted file mode 100644 index 7b6754c..0000000 --- a/src/data/amber_q/RH2.sgm +++ /dev/null @@ -1,263 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 20 20 36 53 0 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - AC -0.207395 0.000000 - 2 H1 0 0 0 1 1 - H2 0.118124 0.000000 - 3 OR 0 0 0 1 1 - OS -0.192617 0.000000 - 4 C2 0 0 0 1 1 - CT -0.071635 0.000000 - 5 H2 0 0 0 1 1 - H1 0.157937 0.000000 - 6 O2 4 0 0 1 1 - OG -0.052212 0.000000 - 7 C3 0 0 0 1 1 - CT 0.232988 0.000000 - 8 H3 0 0 0 1 1 - H1 0.167022 0.000000 - 9 O3 0 0 0 1 1 - OH -0.680086 0.000000 - 10 HO3 0 0 0 1 1 - HO 0.402264 0.000000 - 11 C4 0 0 0 1 1 - CT 0.192216 0.000000 - 12 H4 0 0 0 1 1 - H1 0.062758 0.000000 - 13 O4 0 0 0 1 1 - OH -0.690913 0.000000 - 14 HO4 0 0 0 1 1 - HO 0.418323 0.000000 - 15 C5 0 0 0 1 1 - CT 0.087070 0.000000 - 16 H5 0 0 0 1 1 - H1 0.088853 0.000000 - 17 C6 0 0 0 1 1 - CT -0.261219 0.000000 - 182H6 0 0 0 1 1 - HC 0.076174 0.000000 - 193H6 0 0 0 1 1 - HC 0.076174 0.000000 - 204H6 0 0 0 1 1 - HC 0.076174 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 3 15 0 0 - 0.000000 0.00000E+00 - 5 4 5 0 0 - 0.000000 0.00000E+00 - 6 4 6 0 0 - 0.000000 0.00000E+00 - 7 4 7 0 0 - 0.000000 0.00000E+00 - 8 7 8 0 0 - 0.000000 0.00000E+00 - 9 7 9 0 0 - 0.000000 0.00000E+00 - 10 7 11 0 0 - 0.000000 0.00000E+00 - 11 9 10 0 0 - 0.000000 0.00000E+00 - 12 11 12 0 0 - 0.000000 0.00000E+00 - 13 11 13 0 0 - 0.000000 0.00000E+00 - 14 11 15 0 0 - 0.000000 0.00000E+00 - 15 13 14 0 0 - 0.000000 0.00000E+00 - 16 15 16 0 0 - 0.000000 0.00000E+00 - 17 15 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0.000000 0.00000E+00 - 12 1 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 13 1 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 14 1 4 7 11 0 0 - 0 0.000000 0.00000E+00 - 15 5 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 16 5 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 17 5 4 7 11 0 0 - 0 0.000000 0.00000E+00 - 18 6 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 19 6 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 20 6 4 7 11 0 0 - 0 0.000000 0.00000E+00 - 21 4 7 9 10 0 0 - 0 0.000000 0.00000E+00 - 22 8 7 9 10 0 0 - 0 0.000000 0.00000E+00 - 23 11 7 9 10 0 0 - 0 0.000000 0.00000E+00 - 24 4 7 11 12 0 0 - 0 0.000000 0.00000E+00 - 25 4 7 11 13 0 0 - 0 0.000000 0.00000E+00 - 26 4 7 11 15 0 0 - 0 0.000000 0.00000E+00 - 27 8 7 11 12 0 0 - 0 0.000000 0.00000E+00 - 28 8 7 11 13 0 0 - 0 0.000000 0.00000E+00 - 29 8 7 11 15 0 0 - 0 0.000000 0.00000E+00 - 30 9 7 11 12 0 0 - 0 0.000000 0.00000E+00 - 31 9 7 11 13 0 0 - 0 0.000000 0.00000E+00 - 32 9 7 11 15 0 0 - 0 0.000000 0.00000E+00 - 33 7 11 13 14 0 0 - 0 0.000000 0.00000E+00 - 34 12 11 13 14 0 0 - 0 0.000000 0.00000E+00 - 35 15 11 13 14 0 0 - 0 0.000000 0.00000E+00 - 36 7 11 15 3 0 0 - 0 0.000000 0.00000E+00 - 37 7 11 15 16 0 0 - 0 0.000000 0.00000E+00 - 38 7 11 15 17 0 0 - 0 0.000000 0.00000E+00 - 39 12 11 15 3 0 0 - 0 0.000000 0.00000E+00 - 40 12 11 15 16 0 0 - 0 0.000000 0.00000E+00 - 41 12 11 15 17 0 0 - 0 0.000000 0.00000E+00 - 42 13 11 15 3 0 0 - 0 0.000000 0.00000E+00 - 43 13 11 15 16 0 0 - 0 0.000000 0.00000E+00 - 44 13 11 15 17 0 0 - 0 0.000000 0.00000E+00 - 45 3 15 17 18 0 0 - 0 0.000000 0.00000E+00 - 46 3 15 17 19 0 0 - 0 0.000000 0.00000E+00 - 47 3 15 17 20 0 0 - 0 0.000000 0.00000E+00 - 48 11 15 17 18 0 0 - 0 0.000000 0.00000E+00 - 49 11 15 17 19 0 0 - 0 0.000000 0.00000E+00 - 50 11 15 17 20 0 0 - 0 0.000000 0.00000E+00 - 51 16 15 17 18 0 0 - 0 0.000000 0.00000E+00 - 52 16 15 17 19 0 0 - 0 0.000000 0.00000E+00 - 53 16 15 17 20 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/RH3.sgm b/src/data/amber_q/RH3.sgm deleted file mode 100644 index 188a645..0000000 --- a/src/data/amber_q/RH3.sgm +++ /dev/null @@ -1,263 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 20 20 36 53 0 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - AC -0.369034 0.000000 - 2 H1 0 0 0 1 1 - H2 0.361771 0.000000 - 3 OR 0 0 0 1 1 - OS -0.196302 0.000000 - 4 C2 0 0 0 1 1 - CT -0.037888 0.000000 - 5 H2 0 0 0 1 1 - H1 0.040713 0.000000 - 6 O2 0 0 0 1 1 - OH -0.513798 0.000000 - 7 HO2 0 0 0 1 1 - HO 0.499911 0.000000 - 8 C3 0 0 0 1 1 - CT 0.050318 0.000000 - 9 H3 0 0 0 1 1 - H1 0.141515 0.000000 - 10 O3 4 0 0 1 1 - OG -0.186064 0.000000 - 11 C4 0 0 0 1 1 - CT 0.242973 0.000000 - 12 H4 0 0 0 1 1 - H1 0.131167 0.000000 - 13 O4 0 0 0 1 1 - OH -0.633238 0.000000 - 14 HO4 0 0 0 1 1 - HO 0.376917 0.000000 - 15 C5 0 0 0 1 1 - CT 0.007763 0.000000 - 16 H5 0 0 0 1 1 - H1 0.083275 0.000000 - 17 C6 0 0 0 1 1 - CT -0.119723 0.000000 - 182H6 0 0 0 1 1 - HC 0.039908 0.000000 - 193H6 0 0 0 1 1 - HC 0.039908 0.000000 - 204H6 0 0 0 1 1 - HC 0.039908 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 3 15 0 0 - 0.000000 0.00000E+00 - 5 4 5 0 0 - 0.000000 0.00000E+00 - 6 4 6 0 0 - 0.000000 0.00000E+00 - 7 4 8 0 0 - 0.000000 0.00000E+00 - 8 6 7 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 8 10 0 0 - 0.000000 0.00000E+00 - 11 8 11 0 0 - 0.000000 0.00000E+00 - 12 11 12 0 0 - 0.000000 0.00000E+00 - 13 11 13 0 0 - 0.000000 0.00000E+00 - 14 11 15 0 0 - 0.000000 0.00000E+00 - 15 13 14 0 0 - 0.000000 0.00000E+00 - 16 15 16 0 0 - 0.000000 0.00000E+00 - 17 15 17 0 0 - 0.000000 0.00000E+00 - 18 17 18 0 0 - 0.000000 0.00000E+00 - 19 17 19 0 0 - 0.000000 0.00000E+00 - 20 17 20 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 3 15 0 0 - 0.000000 0.00000E+00 - 5 1 4 5 0 0 - 0.000000 0.00000E+00 - 6 1 4 6 0 0 - 0.000000 0.00000E+00 - 7 1 4 8 0 0 - 0.000000 0.00000E+00 - 8 5 4 6 0 0 - 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0 0 - 0 0.000000 0.00000E+00 - 22 6 4 8 10 0 0 - 0 0.000000 0.00000E+00 - 23 6 4 8 11 0 0 - 0 0.000000 0.00000E+00 - 24 4 8 11 12 0 0 - 0 0.000000 0.00000E+00 - 25 4 8 11 13 0 0 - 0 0.000000 0.00000E+00 - 26 4 8 11 15 0 0 - 0 0.000000 0.00000E+00 - 27 9 8 11 12 0 0 - 0 0.000000 0.00000E+00 - 28 9 8 11 13 0 0 - 0 0.000000 0.00000E+00 - 29 9 8 11 15 0 0 - 0 0.000000 0.00000E+00 - 30 10 8 11 12 0 0 - 0 0.000000 0.00000E+00 - 31 10 8 11 13 0 0 - 0 0.000000 0.00000E+00 - 32 10 8 11 15 0 0 - 0 0.000000 0.00000E+00 - 33 8 11 13 14 0 0 - 0 0.000000 0.00000E+00 - 34 12 11 13 14 0 0 - 0 0.000000 0.00000E+00 - 35 15 11 13 14 0 0 - 0 0.000000 0.00000E+00 - 36 8 11 15 3 0 0 - 0 0.000000 0.00000E+00 - 37 8 11 15 16 0 0 - 0 0.000000 0.00000E+00 - 38 8 11 15 17 0 0 - 0 0.000000 0.00000E+00 - 39 12 11 15 3 0 0 - 0 0.000000 0.00000E+00 - 40 12 11 15 16 0 0 - 0 0.000000 0.00000E+00 - 41 12 11 15 17 0 0 - 0 0.000000 0.00000E+00 - 42 13 11 15 3 0 0 - 0 0.000000 0.00000E+00 - 43 13 11 15 16 0 0 - 0 0.000000 0.00000E+00 - 44 13 11 15 17 0 0 - 0 0.000000 0.00000E+00 - 45 3 15 17 18 0 0 - 0 0.000000 0.00000E+00 - 46 3 15 17 19 0 0 - 0 0.000000 0.00000E+00 - 47 3 15 17 20 0 0 - 0 0.000000 0.00000E+00 - 48 11 15 17 18 0 0 - 0 0.000000 0.00000E+00 - 49 11 15 17 19 0 0 - 0 0.000000 0.00000E+00 - 50 11 15 17 20 0 0 - 0 0.000000 0.00000E+00 - 51 16 15 17 18 0 0 - 0 0.000000 0.00000E+00 - 52 16 15 17 19 0 0 - 0 0.000000 0.00000E+00 - 53 16 15 17 20 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/RHA.frg b/src/data/amber_q/RHA.frg deleted file mode 100644 index 78d85c6..0000000 --- a/src/data/amber_q/RHA.frg +++ /dev/null @@ -1,45 +0,0 @@ -# This is an automatically generated fragment file -# -$RHA - 20 1 1 0 -RHA - 1 C1 AC 3 0 0 1 1 -0.362918 0.000000 - 2 H1 H2 0 0 0 1 1 0.338065 0.000000 - 3 C2 CT 0 0 0 1 1 0.081671 0.000000 - 4 H2 H1 0 0 0 1 1 0.117337 0.000000 - 5 O2 OH 0 0 0 1 1 -0.580083 0.000000 - 6 HO2 HO 0 0 0 1 1 0.420095 0.000000 - 7 C3 CT 0 0 0 1 1 0.055135 0.000000 - 8 H3 H1 0 0 0 1 1 0.089139 0.000000 - 9 O3 OH 0 0 0 1 1 -0.613470 0.000000 - 10 HO3 HO 0 0 0 1 1 0.429006 0.000000 - 11 C4 CT 0 0 0 1 1 0.090177 0.000000 - 12 H4 H1 0 0 0 1 1 0.199352 0.000000 - 13 O4 OG 4 0 0 1 1 -0.206307 0.000000 - 14 C5 CT 0 0 0 1 1 0.091230 0.000000 - 15 H5 H1 0 0 0 1 1 0.074855 0.000000 - 16 OR OS 0 0 0 1 1 -0.233814 0.000000 - 17 C6 CT 0 0 0 1 1 -0.204654 0.000000 - 182H6 HC 0 0 0 1 1 0.071728 0.000000 - 193H6 HC 0 0 0 1 1 0.071728 0.000000 - 204H6 HC 0 0 0 1 1 0.071728 0.000000 - 1 2 - 1 3 - 1 16 - 3 4 - 3 5 - 3 7 - 5 6 - 7 8 - 7 9 - 7 11 - 9 10 - 11 12 - 11 13 - 11 14 - 14 15 - 14 16 - 14 17 - 17 18 - 17 19 - 17 20 diff --git a/src/data/amber_q/SEP.frg b/src/data/amber_q/SEP.frg deleted file mode 100644 index 9ea24ce..0000000 --- a/src/data/amber_q/SEP.frg +++ /dev/null @@ -1,30 +0,0 @@ -$SEP - 14 1 1 0 -SEP - 1 N N 1 1 0 1 1 -0.415700 0.000000 - 2 H H 0 0 0 1 1 0.271900 0.000000 - 3 CA CT 0 0 0 1 1 -0.824145 0.000000 - 4 HA H1 0 0 0 1 1 0.402169 0.000000 - 5 CB CT 0 0 0 1 1 1.255182 0.000000 - 62HB H1 0 0 0 1 1 -0.181987 0.000000 - 73HB H1 0 0 0 1 1 -0.252644 0.000000 - 8 OG OS 0 0 0 1 1 -0.906468 0.000000 - 9 C C 2 1 0 1 1 0.597300 0.000000 - 10 O O 0 0 0 1 1 -0.567900 0.000000 - 11 P P 0 0 0 1 1 1.848480 0.000000 - 12 O1P O2 0 0 0 1 1 -1.082268 0.000000 - 13 O2P O2 0 0 0 1 1 -1.078626 0.000000 - 14 O3P O2 0 0 0 1 1 -1.065292 0.000000 - 1 2 - 1 3 - 3 9 - 3 4 - 3 5 - 5 8 - 5 6 - 5 7 - 8 11 - 9 10 - 11 14 - 11 12 - 11 13 diff --git a/src/data/amber_q/SO4.frg b/src/data/amber_q/SO4.frg deleted file mode 100644 index b2ddb1d..0000000 --- a/src/data/amber_q/SO4.frg +++ /dev/null @@ -1,16 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$SO4 - 5 1 1 0 -SO4 - 1 S S 0 0 0 1 1 0.000000 0.000000 - 2 O1 O2 0 0 0 1 1 -0.500000 0.000000 - 3 O2 O2 0 0 0 1 1 -0.500000 0.000000 - 4 O3 O2 0 0 0 1 1 -0.500000 0.000000 - 5 O4 O2 0 0 0 1 1 -0.500000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 diff --git a/src/data/amber_q/TPO.frg b/src/data/amber_q/TPO.frg deleted file mode 100644 index 36a6c07..0000000 --- a/src/data/amber_q/TPO.frg +++ /dev/null @@ -1,41 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude estimates -# 11/08/04 18:38:58 -# -$TPO - 17 1 1 0 -TPO - 1 N N 1 1 0 1 1 -0.415700 0.000000 - 2 H H 0 0 0 1 1 0.271900 0.000000 - 3 CA CT 0 0 0 1 1 -0.639337 0.000000 - 4 HA H1 0 0 0 1 1 0.123871 0.000000 - 5 CB CT 0 0 0 1 1 1.565340 0.000000 - 6 HB H1 0 0 0 1 1 -0.209754 0.000000 - 7 CG2 CT 0 0 0 1 1 -0.680243 0.000000 - 82HG2 HC 0 0 0 1 1 0.057615 0.000000 - 93HG2 HC 0 0 0 1 1 0.044406 0.000000 - 104HG2 HC 0 0 0 1 1 0.137305 0.000000 - 11 OG1 OS 0 0 0 1 1 -0.897338 0.000000 - 12 C C 2 1 0 1 1 0.597300 0.000000 - 13 O O 0 0 0 1 1 -0.567900 0.000000 - 14 O3 O2 0 0 0 1 1 -1.112264 0.000000 - 15 O2 O2 0 0 0 1 1 -1.025128 0.000000 - 16 O1 O2 0 0 0 1 1 -1.089571 0.000000 - 17 P P 0 0 0 1 1 1.839497 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 12 - 5 6 - 5 7 - 5 11 - 7 8 - 7 9 - 7 10 - 11 17 - 12 13 - 14 17 - 15 17 - 16 17 diff --git a/src/data/amber_q/amber.par b/src/data/amber_q/amber.par deleted file mode 100644 index 1c1f802..0000000 --- a/src/data/amber_q/amber.par +++ /dev/null @@ -1,219 +0,0 @@ -This is the AMBER96 user defined parameter file for NWChem 3.2 and ARGOS 7.0 -Electrostatic 1-4 scaling factor 0.833333 -Relative dielectric constant 1.000000 -Parameters epsilon R* -Atoms -Ne 20.17900 3.16779E-01 1.55006E-01 1 1111111111 - 10 1.58389E-01 1.55006E-01 TPS000106 JCP 85, 6720-6727 (1986) -Mg 24.30500 4.30952E-02 1.36000E-01 1 1111111111 - 12 2.15476E-02 1.36000E-01 TPS000106 JCC 12, 1125-1128 (1991) -Ca 40.08000 3.78520E-02 1.74000E-01 1 1111111111 - 20 1.89260E-02 1.74000E-01 TPS000106 JCC 12, 1125-1128 (1991) -Sr 87.62000 2.70286E-01 1.92000E-01 1 1111111111 - 38 1.35143E-01 1.92000E-01 TPS000106 JCC 12, 1125-1128 (1991) -Cl 35.45300 4.44950E-01 2.50000E-01 1 1111111111 - 17 2.22475E-01 2.50000E-01 -CD 12.01100 3.59820E-01 1.90800E-01 1 1111111111 - 6 1.79910E-01 1.90800E-01 -CY 12.01100 3.59820E-01 1.90800E-01 1 1111111111 - 6 1.79910E-01 1.90800E-01 -CX 12.01100 3.59820E-01 1.90800E-01 1 1111111111 - 6 1.79910E-01 1.90800E-01 -NO 14.00674 7.11283E-01 1.82400E-01 1 1111111111 - 7 3.55641E-01 1.82400E-01 -NP 14.00674 7.11283E-01 1.82400E-01 1 1111111111 - 7 3.55641E-01 1.82400E-01 -Cross -Bonds -FE -NO 0.20100 4.18400E+04 -FE -NP 0.20100 4.18400E+04 -CC -NP 0.13840 2.64429E+05 -CB -CC 0.14440 2.28446E+05 -CC -CD 0.13910 3.27189E+05 -CB -CT 0.15010 2.48530E+05 -HC -CD 0.10900 2.82838E+05 -CC -NO 0.13840 2.64429E+05 -CB -CY 0.15010 2.48530E+05 -HC -CY 0.10900 2.84512E+05 -CX -CY 0.13400 4.76976E+05 -HC -CX 0.10900 2.84512E+05 -AC -H2 0.10900 2.84512E+05 tps990729 copy CT-H2 -EC -H2 0.10900 2.84512E+05 tps990729 copy CT-H2 -C -OS 0.14100 2.67776E+05 tps990729 copy CT-OS -C -AC 0.15220 2.65266E+05 tps990729 copy C-CT -S -O2 0.14900 1.69566E+05 tps991219 for SO4-- taken from Smith -Angles -C -CT -OH 1.91114 4.18400E+02 -CB -CB -CC 1.86750 5.85760E+02 -CB -CB -CT 2.23751 5.85760E+02 -CB -CB -CY 2.23751 5.85760E+02 -CB -CC -CD 2.18864 5.85760E+02 -CB -CC -NO 1.92510 5.85760E+02 -CB -CC -NP 1.92510 5.85760E+02 -CD -CC -NO 2.19039 5.85760E+02 -CD -CC -NP 2.19039 5.85760E+02 -CC -CB -CT 2.17992 5.85760E+02 -CC -CB -CY 2.17992 5.85760E+02 -HC -CD -CC 2.05949 2.51040E+02 -CC -CD -CC 2.16595 5.85760E+02 -HC -CT -CB 1.91114 2.92880E+02 -CB -CT -CT 1.98968 5.27184E+02 -CT -CT -Cl 1.91986 3.55810E+02 -Cl -CT -Cl 1.94604 4.18600E+02 -HC -CX -HC 2.09440 2.92880E+02 -HC -CX -CY 2.09440 2.92880E+02 -HC -CY -CB 2.09440 2.92880E+02 -HC -CY -CX 2.09440 2.92880E+02 -CB -CY -CX 2.09440 5.85760E+02 -CC -NO -CC 1.83958 5.85760E+02 -CC -NO -FE 2.22355 2.51040E+02 -CC -NP -CC 1.83958 5.85760E+02 -CC -NP -FE 2.22355 2.51040E+02 -NB -FE -NO 1.57080 4.18400E+02 -NB -FE -NP 1.57080 4.18400E+02 -NO -FE -NO 1.57080 0.00000E+00 -NO -FE -NP 1.57080 4.18400E+02 -NP -FE -NP 1.57080 0.00000E+00 -N2 -CA -CT 2.09440 5.85760E+02 rdl000731 taken from N2-CA-N2 -CM -C -O2 2.04204 5.85760E+02 tps020326 taken from CT-C-O2 -CB -CT -S 2.00189 4.18400E+02 tps020326 taken from CT-CT-S -CB -CT -H1 1.91114 4.18400E+02 tps020326 taken from CM-CT-H1 -H2 -AC -OS 1.91114 4.18400E+02 tps990729 copy H2-CT-OS -H2 -AC -OG 1.91114 4.18400E+02 tps990729 copy H2-CT-OS -H2 -EC -OG 1.91114 4.18400E+02 tps000315 copy H2-CT-OS -H2 -EC -OS 1.91114 4.18400E+02 tps980817 -OS -AC -OS 1.91114 4.18400E+02 tps990729 copy CT-CT-OS -OS -EC -OS 1.91114 4.18400E+02 tps990729 copy CT-CT-H2 -CT -AC -H2 1.91114 4.18400E+02 tps980817 -CT -EC -H2 1.91114 4.18400E+02 tps980817 -AC -CT -H1 1.91114 4.18400E+02 tps990729 copy CT-CT-H1 -EC -CT -H1 1.91114 4.18400E+02 tps980817 -AC -CT -N 1.91114 4.18400E+02 tps990729 copy CT-CT-N* -EC -CT -N 1.91114 4.18400E+02 tps980817 -CT -OS -C 1.91114 5.02080E+02 tps990729 copy CT-OS-CT -H1 -CT -OG 1.91114 4.18400E+02 tps990729 copy H1-CT-OS -CT -OG -CT 1.91114 5.02080E+02 tps990729 copy CT-OS-CT -AC -OS -P 2.10312 8.36800E+02 tps980817 copy CT-OS-P -EC -OS -P 2.10312 8.36800E+02 tps980817 -OS -C -O 2.19911 6.69440E+02 tps980817 -CT -C -OS 2.04204 5.85760E+02 tps980817 -AC -C -O 2.10138 6.69440E+02 tps990729 copy CT-C-O -AC -C -OH 2.04204 5.85760E+02 tps990729 copy CT-C-OH -C -AC -OG 1.91114 4.18400E+02 tps990729 copy CT-CT-OS -C -AC -OS 1.91114 4.18400E+02 tps990729 copy CT-CT-OS -C -AC -CT 1.93906 5.27184E+02 tps990729 copy C-CT-CT -OG -CT -C 1.91114 4.18400E+02 tps990729 copy OS-CT-CT -OS -CT -C 1.91114 4.18400E+02 tps990729 copy OS-CT-CT -OG -CT -OS 1.91114 4.18400E+02 tps990729 copy N*-CT-OS -AC -C -O2 2.04204 5.85760E+02 tps990729 copy CT-C-O2 -OS -C -O2 2.19911 6.69440E+02 tps990729 copy O2-C-O2 -Proper dihedrals - -NB -FE - 0.00000 0.00000E+02 2 - -NO -FE - 3.14159 0.00000E+02 2 - -NP -FE - 3.14159 0.00000E+02 2 - -CB -CC - 3.14159 3.29490E+00 2 - -CB -CT - 3.14159 0.00000E+00 2 - -CB -CY - 3.14159 0.00000E+00 2 - -CC -CD - 3.14159 8.26340E+00 2 - -CC -NO - 3.14159 5.96220E+00 2 - -CC -NP - 3.14159 5.96220E+00 2 - -CX -CY - 3.14159 3.13800E+01 2 - -C -OS - 3.14159 6.06680E+00 2 tps990729 copy -C-N*- - -AC -OG - 0.00000 1.60387E+00 3 tps990729 copy -CT-OS- - -EC -OG - 0.00000 1.60387E+00 3 tps000315 copy -CT-OS- -C -AC -OG -CT 0.52360 1.58992E+00 -3 tps990729 copy CT-CT-OS-CT -C -AC -OG -CT 3.14159 4.18400E-01 2 tps990729 copy CT-CT-OS-CT - -C -AC - 0.00000 0.00000E+00 2 tps990729 copy -C-CT- -CT -EC -N -H 0.00000 0.00000E+00 1 -CT -EC -OH -HO 0.00000 6.97333E-01 3 -Improper dihedrals - - -CC -CC 3.14159 4.18400E+00 2 - - -CC -CB 3.14159 4.18400E+00 2 - - -CB -NP 3.14159 4.18400E+00 2 - - -CB -NO 3.14159 4.18400E+00 2 - - -CB -CY 3.14159 4.18400E+00 2 - - -CB -CT 3.14159 4.18400E+00 2 - - -CD -HC 3.14159 4.18400E+00 2 - - -N* -H 3.14159 4.50240E+00 2 -Atom types -Li 3 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -Na 11 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -Mg 12 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -K 19 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -Ca 20 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -Rb 37 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -Sr 38 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -Cl 17 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -O2 8 0 0 0 1 15 4 808 1808 800 - 0 0 0 0 0 - 0 0 0 0 0 -# -O2 8 0 0 0 1 15 4 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -N 7 0 0 0 3 1 0 0 0 0 - 15 4 0 0 0 - 15 4 0 0 0 -# -N3 7 0 0 0 3 6 4 0 0 0 - 6 4 0 0 0 - 6 4 0 0 0 -O2 8 0 0 0 1 16 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -S 16 0 0 0 4 8 0 0 0 0 - 8 0 0 0 0 - 8 0 0 0 0 -NB 7 0 0 0 3 1 0 0 0 0 - 6 3 7 1 0 - 6 3 6 6 0 -# -CB 6 0 0 66 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -N3 7 0 0 0 4 6 0 0 0 0 - 6 0 0 0 0 - 6 0 0 0 0 -N 7 0 0 0 3 6 4 6 6 1 - 6 4 6 6 1 - 1 1 0 0 0 -# -# cation definitions -# -# -CL 17 0 0 0 1 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -#OG 8 0 0 0 2 6 4 0 0 0 -# 6 4 0 0 0 -# 0 0 0 0 0 -End -# - - diff --git a/src/data/amber_q/coc.frg b/src/data/amber_q/coc.frg deleted file mode 100644 index 6e6de69..0000000 --- a/src/data/amber_q/coc.frg +++ /dev/null @@ -1,14 +0,0 @@ -# Fragment definition for crown ether fragment -CH2-O-CH2- -$coc - 7 1 1 0 -coc - 1 C1 CT 3 0 0 1 1 0.000000 0.000000 - 22H1 H1 0 0 0 1 1 0.150000 0.000000 - 33H1 H1 0 0 0 1 1 0.150000 0.000000 - 4 O OS 0 0 0 1 1 -0.600000 0.000000 - 5 C2 CT 4 0 0 1 1 0.000000 0.000000 - 62H2 H1 0 0 0 1 1 0.150000 0.000000 - 73H2 H1 0 0 0 1 1 0.150000 0.000000 - 1 4 5 - 2 1 3 - 6 5 7 diff --git a/src/data/amber_q/etl.frg b/src/data/amber_q/etl.frg deleted file mode 100644 index 8999e8a..0000000 --- a/src/data/amber_q/etl.frg +++ /dev/null @@ -1,16 +0,0 @@ -# Fragment definition for ethanol -$ethanol - 9 1 1 0 -ethano - 1 C1 CT 0 0 0 1 1 -0.180000 0.000000 - 22H1 HC 0 0 0 1 1 0.060000 0.000000 - 33H1 HC 0 0 0 1 1 0.060000 0.000000 - 44H1 HC 0 0 0 1 1 0.060000 0.000000 - 5 C2 CT 0 0 0 1 1 -0.032000 0.000000 - 62H2 H1 0 0 0 1 1 0.148500 0.000000 - 73H2 H1 0 0 0 1 1 0.148500 0.000000 - 8 O OH 0 0 0 1 1 -0.700000 0.000000 - 9 H HO 0 0 0 1 1 0.435000 0.000000 - 2 1 3 - 4 1 5 8 9 - 6 5 7 diff --git a/src/data/amber_q/ions.par b/src/data/amber_q/ions.par deleted file mode 100644 index 38ff4ca..0000000 --- a/src/data/amber_q/ions.par +++ /dev/null @@ -1,145 +0,0 @@ -#This is the AMBER99 standard parameter file for NWChem 4.0 -# -# Specific Parameters -# -# Automatically generated file /home/d3j191/ions.par -Electrostatic 1-4 scaling factor 0.833333 -Relative dielectric constant 1.000000 -Parameters epsilon R* -# -Atoms -U 238.03000 8.78640E-01 1.66120E-01 1 1111111111 - 92 4.39320E-01 1.66120E-01 -OU 16.00000 8.78640E-01 1.66120E-01 1 1111111111 - 8 4.39320E-01 1.66120E-01 -M11 22.98977 1.00000E-04 1.00000E-01 1 1111111111 - 11 1.00000E-04 1.00000E-01 -M21 22.98977 1.00000E-01 1.00000E-01 1 1111111111 - 11 1.00000E-01 1.00000E-01 -M12 22.98977 1.00000E-04 1.50000E-01 1 1111111111 - 11 1.00000E-04 1.50000E-01 -M22 22.98977 1.00000E-01 1.50000E-01 1 1111111111 - 11 1.00000E-01 1.50000E-01 -M13 22.98977 1.00000E-04 2.00000E-01 1 1111111111 - 11 1.00000E-04 2.00000E-01 -M23 22.98977 1.00000E-01 2.00000E-01 1 1111111111 - 11 1.00000E-01 2.00000E-01 -M14 22.98977 1.00000E-04 2.50000E-01 1 1111111111 - 11 1.00000E-04 2.50000E-01 -M24 22.98977 1.00000E-01 2.50000E-01 1 1111111111 - 11 1.00000E-01 2.50000E-01 -M15 22.98977 1.00000E-04 3.00000E-01 1 1111111111 - 11 1.00000E-04 3.00000E-01 -M25 22.98977 1.00000E-01 3.00000E-01 1 1111111111 - 11 1.00000E-01 3.00000E-01 -M16 22.98977 1.00000E-04 3.50000E-01 1 1111111111 - 11 1.00000E-04 3.50000E-01 -M26 22.98977 1.00000E-01 3.50000E-01 1 1111111111 - 11 1.00000E-01 3.50000E-01 -M17 22.98977 1.00000E-04 4.00000E-01 1 1111111111 - 11 1.00000E-04 4.00000E-01 -M27 22.98977 1.00000E-01 4.00000E-01 1 1111111111 - 11 1.00000E-01 4.00000E-01 -M18 22.98977 1.00000E-04 4.50000E-01 1 1111111111 - 11 1.00000E-04 4.50000E-01 -M28 22.98977 1.00000E-01 4.50000E-01 1 1111111111 - 11 1.00000E-01 4.50000E-01 -M19 22.98977 1.00000E-04 5.00000E-01 1 1111111111 - 11 1.00000E-04 5.00000E-01 -M29 22.98977 1.00000E-01 5.00000E-01 1 1111111111 - 11 1.00000E-01 5.00000E-01 -Cross -Bonds -U -OU 0.14100 2.67776E+05 0.000000 -Angles -OU -U -OU 2.09440 4.18400E+02 -Proper dihedrals -Improper dihedrals -Atom types -# -# Definition of the atom types -# -# This file contains the definition of AMBER atom types in terms of number and -# type of neighbor atoms. -# -# Note that the order in which the definitions are given is important. -# For each atom the last applicable entry in this file will be used, i.e. -# atom type definitions are given in increasing specificity. -# -# Atomic number increased by 200 means singly protonated -# 400 doubly -# 600 triply -# 800 un-protonated -# 1000 one non-hydrogen -# 2000 two non-hydrogens -# 3000 three non-hydrogens -# 4000 four non-hydrogens -# -# Atom number 3500 would signify any unprotonated atom with three non-hydrogens -# -# -# Each entry contains: -# -# 1 a4 atom type name -# -# 2 i7 atomic number -# -# 3 i3 atom saturation : 0 = undetermined, always applies -# 1 = aliphatic; -# 2 = double bond; -# 3 = aromatic; -# -# 4 i5 aliphatic ring : -1 = not in aliphatic ring -# 0 = any -# 1 = in at least one aliphatic ring -# 3 = in 3-membered aliphatic ring -# 4 = in 4-membered aliphatic ring -# 5 = in 5-membered aliphatic ring -# 6 = in 6-membered aliphatic ring -# 56 = junction 5 & 6 membered aliphatic rings -# 66 = junction two 6 membered aliphatic rings -# -# 5 i5 aromatic ring : -1 = not in aromatic ring -# 0 = any -# 1 = in at least one aromatic ring -# 5 = in 5-membered aromatic ring -# 6 = in 6-membered aromatic ring -# 56 = junction 5 & 6 membered aromatic rings -# 66 = junction two 6 membered aromatic rings -# 666 = junction three 6 membered aromatic rings -# -# 6 i3 number of neighbors : -1 = no neighbors -# 0 = any number of neighbors -# -# 7 i7 atom num neighbor 1 -# -# 8 i3 num n1 neighbors 0 = any number of neighbors -# -# 9 i7 atom num neighb n11 -# -# 10 i7 atom num neighb n12 -# -# 11 i7 atom num neighb n13 -# -# 12 i7 atom num neighbor 2 -# -# 13 i3 num n2 neighbors 0 = any number of neighbors -# -# 14 i7 atom num neighb n21 -# -# 15 i7 atom num neighb n22 -# -# 16 i7 atom num neighb n23 -# -# 17 i7 atom num neighbor 3 -# -# 18 i3 num n3 neighbors 0 = any number of neighbors -# -# 19 i7 atom num neighb n31 -# -# 20 i7 atom num neighb n32 -# -# 21 i7 atom num neighb n33 -# -# -End diff --git a/src/data/amber_q/lps_Pa/BTH.frg b/src/data/amber_q/lps_Pa/BTH.frg deleted file mode 100644 index be37cbc..0000000 --- a/src/data/amber_q/lps_Pa/BTH.frg +++ /dev/null @@ -1,28 +0,0 @@ -# This is an automatically generated fragment file -# -$BTH - 12 1 1 0 -BTH - 1 C1 CT 3 0 0 1 1 -0.021034 0.000000 - 22H1 HC 0 0 0 1 1 0.010517 0.000000 - 33H1 HC 0 0 0 1 1 0.010517 0.000000 - 4 C2 CT 0 0 0 1 1 -0.012697 0.000000 - 52H2 HC 0 0 0 1 1 0.006349 0.000000 - 63H2 HC 0 0 0 1 1 0.006349 0.000000 - 7 C3 CT 0 0 0 1 1 -0.024254 0.000000 - 82H3 HC 0 0 0 1 1 0.012127 0.000000 - 93H3 HC 0 0 0 1 1 0.012127 0.000000 - 10 C4 CT 4 0 0 1 1 -0.010029 0.000000 - 112H4 HC 0 0 0 1 1 0.005014 0.000000 - 123H4 HC 0 0 0 1 1 0.005014 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 7 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 diff --git a/src/data/amber_q/lps_Pa/BTH.sgm b/src/data/amber_q/lps_Pa/BTH.sgm deleted file mode 100644 index 5d8c10c..0000000 --- a/src/data/amber_q/lps_Pa/BTH.sgm +++ /dev/null @@ -1,129 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 12 11 18 21 0 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - CT -0.100000 0.000000 - 22H1 0 0 0 1 1 - HC 0.050000 0.000000 - 33H1 0 0 0 1 1 - HC 0.050000 0.000000 - 4 C2 0 0 0 1 1 - CT -0.100000 0.000000 - 52H2 0 0 0 1 1 - HC 0.050000 0.000000 - 63H2 0 0 0 1 1 - HC 0.050000 0.000000 - 7 C3 0 0 0 1 1 - CT -0.100000 0.000000 - 82H3 0 0 0 1 1 - HC 0.050000 0.000000 - 93H3 0 0 0 1 1 - HC 0.050000 0.000000 - 10 C4 4 0 0 1 1 - CT -0.100000 0.000000 - 112H4 0 0 0 1 1 - HC 0.050000 0.000000 - 123H4 0 0 0 1 1 - HC 0.050000 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 4 5 0 0 - 0.000000 0.00000E+00 - 5 4 6 0 0 - 0.000000 0.00000E+00 - 6 4 7 0 0 - 0.000000 0.00000E+00 - 7 7 8 0 0 - 0.000000 0.00000E+00 - 8 7 9 0 0 - 0.000000 0.00000E+00 - 9 7 10 0 0 - 0.000000 0.00000E+00 - 10 10 11 0 0 - 0.000000 0.00000E+00 - 11 10 12 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 4 5 0 0 - 0.000000 0.00000E+00 - 5 1 4 6 0 0 - 0.000000 0.00000E+00 - 6 1 4 7 0 0 - 0.000000 0.00000E+00 - 7 5 4 6 0 0 - 0.000000 0.00000E+00 - 8 5 4 7 0 0 - 0.000000 0.00000E+00 - 9 6 4 7 0 0 - 0.000000 0.00000E+00 - 10 4 7 8 0 0 - 0.000000 0.00000E+00 - 11 4 7 9 0 0 - 0.000000 0.00000E+00 - 12 4 7 10 0 0 - 0.000000 0.00000E+00 - 13 8 7 9 0 0 - 0.000000 0.00000E+00 - 14 8 7 10 0 0 - 0.000000 0.00000E+00 - 15 9 7 10 0 0 - 0.000000 0.00000E+00 - 16 7 10 11 0 0 - 0.000000 0.00000E+00 - 17 7 10 12 0 0 - 0.000000 0.00000E+00 - 18 11 10 12 0 0 - 0.000000 0.00000E+00 - 1 2 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 4 3 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 5 3 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 6 3 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 7 1 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 8 1 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 9 1 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 10 5 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 11 5 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 12 5 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 13 6 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 14 6 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 15 6 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 16 4 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 17 4 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 18 8 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 19 8 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 20 9 7 10 11 0 0 - 0 0.000000 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- 18 C6 CT 0 0 0 1 1 0.200000 0.000000 - 192H6 H1 0 0 0 1 1 0.050000 0.000000 - 203H6 H1 0 0 0 1 1 0.050000 0.000000 - 21 O6 OG 4 0 0 1 1 -0.300000 0.000000 - 1 2 - 1 3 - 1 4 - 3 16 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 8 12 - 10 11 - 12 13 - 12 14 - 12 16 - 14 15 - 16 17 - 16 18 - 18 19 - 18 20 - 18 21 diff --git a/src/data/amber_q/lps_Pa/GL4.sgm b/src/data/amber_q/lps_Pa/GL4.sgm deleted file mode 100644 index 2cad33b..0000000 --- a/src/data/amber_q/lps_Pa/GL4.sgm +++ /dev/null @@ -1,275 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 21 21 37 56 0 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - EC 0.041291 0.000000 - 2 H1 0 0 0 1 1 - H2 0.170645 0.000000 - 3 OR 0 0 0 1 1 - OS -0.365330 0.000000 - 4 C2 0 0 0 1 1 - CT 0.081809 0.000000 - 5 H2 0 0 0 1 1 - H1 0.162189 0.000000 - 6 O2 0 0 0 1 1 - OH -0.599983 0.000000 - 7 HO2 0 0 0 1 1 - HO 0.340524 0.000000 - 8 C3 0 0 0 1 1 - CT 0.078232 0.000000 - 9 H3 0 0 0 1 1 - H1 0.160184 0.000000 - 10 O3 0 0 0 1 1 - OH -0.605072 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- 0 0.000000 0.00000E+00 - 54 17 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 55 17 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 56 17 16 18 21 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/lps_Pa/GL5.frg b/src/data/amber_q/lps_Pa/GL5.frg deleted file mode 100644 index fe2e89c..0000000 --- a/src/data/amber_q/lps_Pa/GL5.frg +++ /dev/null @@ -1,51 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$GL5 - 22 1 1 0 -GL5 - 1 C1 AC 3 0 0 1 1 0.000000 0.000000 - 2 H1 H2 0 0 0 1 1 0.000000 0.000000 - 3 OR OS 0 0 0 1 1 -0.300000 0.000000 - 4 C2 CT 0 0 0 1 1 0.250000 0.000000 - 5 H2 H1 0 0 0 1 1 0.050000 0.000000 - 6 O2 OH 0 0 0 1 1 -0.490000 0.000000 - 7 HO2 HO 0 0 0 1 1 0.190000 0.000000 - 8 C3 CT 0 0 0 1 1 0.250000 0.000000 - 9 H3 H1 0 0 0 1 1 0.050000 0.000000 - 10 O3 OH 0 0 0 1 1 -0.490000 0.000000 - 11 HO3 HO 0 0 0 1 1 0.190000 0.000000 - 12 C4 CT 0 0 0 1 1 0.250000 0.000000 - 13 H4 H1 0 0 0 1 1 0.050000 0.000000 - 14 O4 OH 0 0 0 1 1 -0.490000 0.000000 - 15 HO4 HO 0 0 0 1 1 0.190000 0.000000 - 16 C5 CT 0 0 0 1 1 0.250000 0.000000 - 17 H5 H1 0 0 0 1 1 0.050000 0.000000 - 18 C6 CT 0 0 0 1 1 0.200000 0.000000 - 192H6 H1 0 0 0 1 1 0.050000 0.000000 - 203H6 H1 0 0 0 1 1 0.050000 0.000000 - 21 O6 OH 0 0 0 1 1 -0.490000 0.000000 - 22 HO6 HO 0 0 0 1 1 0.190000 0.000000 - 1 2 - 1 3 - 1 4 - 3 16 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 8 12 - 10 11 - 12 13 - 12 14 - 12 16 - 14 15 - 16 17 - 16 18 - 18 19 - 18 20 - 18 21 - 21 22 diff --git a/src/data/amber_q/lps_Pa/GL5.sgm b/src/data/amber_q/lps_Pa/GL5.sgm deleted file mode 100644 index 9451803..0000000 --- a/src/data/amber_q/lps_Pa/GL5.sgm +++ /dev/null @@ -1,287 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 22 22 38 59 0 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - AC -0.065653 0.000000 - 2 H1 0 0 0 1 1 - H2 0.131822 0.000000 - 3 OR 0 0 0 1 1 - OS -0.318121 0.000000 - 4 C2 0 0 0 1 1 - CT 0.211162 0.000000 - 5 H2 0 0 0 1 1 - H1 0.123548 0.000000 - 6 O2 0 0 0 1 1 - OH -0.717988 0.000000 - 7 HO2 0 0 0 1 1 - HO 0.475195 0.000000 - 8 C3 0 0 0 1 1 - CT 0.148320 0.000000 - 9 H3 0 0 0 1 1 - H1 0.086125 0.000000 - 10 O3 0 0 0 1 1 - OH -0.699269 0.000000 - 11 HO3 0 0 0 1 1 - HO 0.462868 0.000000 - 12 C4 0 0 0 1 1 - CT 0.142201 0.000000 - 13 H4 0 0 0 1 1 - H1 0.083287 0.000000 - 14 O4 0 0 0 1 1 - OH -0.685786 0.000000 - 15 HO4 0 0 0 1 1 - HO 0.444588 0.000000 - 16 C5 0 0 0 1 1 - CT 0.045211 0.000000 - 17 H5 0 0 0 1 1 - H1 0.105169 0.000000 - 18 C6 0 0 0 1 1 - CT 0.147800 0.000000 - 192H6 0 0 0 1 1 - H1 0.066265 0.000000 - 203H6 0 0 0 1 1 - H1 0.066265 0.000000 - 21 O6 0 0 0 1 1 - OH -0.680062 0.000000 - 22 HO6 0 0 0 1 1 - HO 0.427053 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 3 16 0 0 - 0.000000 0.00000E+00 - 5 4 5 0 0 - 0.000000 0.00000E+00 - 6 4 6 0 0 - 0.000000 0.00000E+00 - 7 4 8 0 0 - 0.000000 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21 0 0 - 0.000000 0.00000E+00 - 38 18 21 22 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 16 0 0 - 0 0.000000 0.00000E+00 - 2 4 1 3 16 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 4 2 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 5 2 1 4 8 0 0 - 0 0.000000 0.00000E+00 - 6 3 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 7 3 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 8 3 1 4 8 0 0 - 0 0.000000 0.00000E+00 - 9 1 3 16 12 0 0 - 0 0.000000 0.00000E+00 - 10 1 3 16 17 0 0 - 0 0.000000 0.00000E+00 - 11 1 3 16 18 0 0 - 0 0.000000 0.00000E+00 - 12 1 4 6 7 0 0 - 0 0.000000 0.00000E+00 - 13 5 4 6 7 0 0 - 0 0.000000 0.00000E+00 - 14 8 4 6 7 0 0 - 0 0.000000 0.00000E+00 - 15 1 4 8 9 0 0 - 0 0.000000 0.00000E+00 - 16 1 4 8 10 0 0 - 0 0.000000 0.00000E+00 - 17 1 4 8 12 0 0 - 0 0.000000 0.00000E+00 - 18 5 4 8 9 0 0 - 0 0.000000 0.00000E+00 - 19 5 4 8 10 0 0 - 0 0.000000 0.00000E+00 - 20 5 4 8 12 0 0 - 0 0.000000 0.00000E+00 - 21 6 4 8 9 0 0 - 0 0.000000 0.00000E+00 - 22 6 4 8 10 0 0 - 0 0.000000 0.00000E+00 - 23 6 4 8 12 0 0 - 0 0.000000 0.00000E+00 - 24 4 8 10 11 0 0 - 0 0.000000 0.00000E+00 - 25 9 8 10 11 0 0 - 0 0.000000 0.00000E+00 - 26 12 8 10 11 0 0 - 0 0.000000 0.00000E+00 - 27 4 8 12 13 0 0 - 0 0.000000 0.00000E+00 - 28 4 8 12 14 0 0 - 0 0.000000 0.00000E+00 - 29 4 8 12 16 0 0 - 0 0.000000 0.00000E+00 - 30 9 8 12 13 0 0 - 0 0.000000 0.00000E+00 - 31 9 8 12 14 0 0 - 0 0.000000 0.00000E+00 - 32 9 8 12 16 0 0 - 0 0.000000 0.00000E+00 - 33 10 8 12 13 0 0 - 0 0.000000 0.00000E+00 - 34 10 8 12 14 0 0 - 0 0.000000 0.00000E+00 - 35 10 8 12 16 0 0 - 0 0.000000 0.00000E+00 - 36 8 12 14 15 0 0 - 0 0.000000 0.00000E+00 - 37 13 12 14 15 0 0 - 0 0.000000 0.00000E+00 - 38 16 12 14 15 0 0 - 0 0.000000 0.00000E+00 - 39 8 12 16 3 0 0 - 0 0.000000 0.00000E+00 - 40 8 12 16 17 0 0 - 0 0.000000 0.00000E+00 - 41 8 12 16 18 0 0 - 0 0.000000 0.00000E+00 - 42 13 12 16 3 0 0 - 0 0.000000 0.00000E+00 - 43 13 12 16 17 0 0 - 0 0.000000 0.00000E+00 - 44 13 12 16 18 0 0 - 0 0.000000 0.00000E+00 - 45 14 12 16 3 0 0 - 0 0.000000 0.00000E+00 - 46 14 12 16 17 0 0 - 0 0.000000 0.00000E+00 - 47 14 12 16 18 0 0 - 0 0.000000 0.00000E+00 - 48 3 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 49 3 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 50 3 16 18 21 0 0 - 0 0.000000 0.00000E+00 - 51 12 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 52 12 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 53 12 16 18 21 0 0 - 0 0.000000 0.00000E+00 - 54 17 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 55 17 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 56 17 16 18 21 0 0 - 0 0.000000 0.00000E+00 - 57 16 18 21 22 0 0 - 0 0.000000 0.00000E+00 - 58 19 18 21 22 0 0 - 0 0.000000 0.00000E+00 - 59 20 18 21 22 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/lps_Pa/GL6.frg b/src/data/amber_q/lps_Pa/GL6.frg deleted file mode 100644 index 9164061..0000000 --- a/src/data/amber_q/lps_Pa/GL6.frg +++ /dev/null @@ -1,49 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$GL6 - 21 1 1 0 -GL6 - 1 C1 EC 3 0 0 1 1 0.000000 0.000000 - 2 H1 H2 0 0 0 1 1 0.000000 0.000000 - 3 OR OS 0 0 0 1 1 -0.300000 0.000000 - 4 C2 CT 0 0 0 1 1 0.250000 0.000000 - 5 H2 H1 0 0 0 1 1 0.050000 0.000000 - 6 O2 OH 0 0 0 1 1 -0.490000 0.000000 - 7 HO2 HO 0 0 0 1 1 0.190000 0.000000 - 8 C3 CT 0 0 0 1 1 0.250000 0.000000 - 9 H3 H1 0 0 0 1 1 0.050000 0.000000 - 10 O3 OH 0 0 0 1 1 -0.490000 0.000000 - 11 HO3 HO 0 0 0 1 1 0.190000 0.000000 - 12 C4 CT 0 0 0 1 1 0.250000 0.000000 - 13 H4 H1 0 0 0 1 1 0.050000 0.000000 - 14 O4 OH 0 0 0 1 1 -0.490000 0.000000 - 15 HO4 HO 0 0 0 1 1 0.190000 0.000000 - 16 C5 CT 0 0 0 1 1 0.250000 0.000000 - 17 H5 H1 0 0 0 1 1 0.050000 0.000000 - 18 C6 CT 0 0 0 1 1 0.200000 0.000000 - 19 O6 OG 4 0 0 1 1 -0.300000 0.000000 - 202H6 H1 0 0 0 1 1 0.050000 0.000000 - 213H6 H1 0 0 0 1 1 0.050000 0.000000 - 1 2 - 1 3 - 1 4 - 3 16 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 8 12 - 10 11 - 12 13 - 12 14 - 12 16 - 14 15 - 16 17 - 16 18 - 18 19 - 18 20 - 18 21 diff --git a/src/data/amber_q/lps_Pa/GL6.sgm b/src/data/amber_q/lps_Pa/GL6.sgm deleted file mode 100644 index 36522f9..0000000 --- a/src/data/amber_q/lps_Pa/GL6.sgm +++ /dev/null @@ -1,275 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 21 21 37 56 0 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - EC 0.043199 0.000000 - 2 H1 0 0 0 1 1 - H2 0.105035 0.000000 - 3 OR 0 0 0 1 1 - OS -0.392286 0.000000 - 4 C2 0 0 0 1 1 - CT 0.117381 0.000000 - 5 H2 0 0 0 1 1 - H1 0.243077 0.000000 - 6 O2 0 0 0 1 1 - OH -0.675882 0.000000 - 7 HO2 0 0 0 1 1 - HO 0.459648 0.000000 - 8 C3 0 0 0 1 1 - CT 0.019740 0.000000 - 9 H3 0 0 0 1 1 - H1 0.176308 0.000000 - 10 O3 0 0 0 1 1 - OH -0.657083 0.000000 - 11 HO3 0 0 0 1 1 - HO 0.372827 0.000000 - 12 C4 0 0 0 1 1 - CT 0.140436 0.000000 - 13 H4 0 0 0 1 1 - H1 0.080082 0.000000 - 14 O4 0 0 0 1 1 - OH -0.706987 0.000000 - 15 HO4 0 0 0 1 1 - HO 0.461415 0.000000 - 16 C5 0 0 0 1 1 - CT 0.154353 0.000000 - 17 H5 0 0 0 1 1 - H1 0.018973 0.000000 - 18 C6 0 0 0 1 1 - CT 0.064664 0.000000 - 19 O6 4 0 0 1 1 - OG -0.168660 0.000000 - 202H6 0 0 0 1 1 - H1 0.071880 0.000000 - 213H6 0 0 0 1 1 - H1 0.071880 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 3 16 0 0 - 0.000000 0.00000E+00 - 5 4 5 0 0 - 0.000000 0.00000E+00 - 6 4 6 0 0 - 0.000000 0.00000E+00 - 7 4 8 0 0 - 0.000000 0.00000E+00 - 8 6 7 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 8 10 0 0 - 0.000000 0.00000E+00 - 11 8 12 0 0 - 0.000000 0.00000E+00 - 12 10 11 0 0 - 0.000000 0.00000E+00 - 13 12 13 0 0 - 0.000000 0.00000E+00 - 14 12 14 0 0 - 0.000000 0.00000E+00 - 15 12 16 0 0 - 0.000000 0.00000E+00 - 16 14 15 0 0 - 0.000000 0.00000E+00 - 17 16 17 0 0 - 0.000000 0.00000E+00 - 18 16 18 0 0 - 0.000000 0.00000E+00 - 19 18 19 0 0 - 0.000000 0.00000E+00 - 20 18 20 0 0 - 0.000000 0.00000E+00 - 21 18 21 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 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3 16 18 0 0 - 0.000000 0.00000E+00 - 29 12 16 17 0 0 - 0.000000 0.00000E+00 - 30 12 16 18 0 0 - 0.000000 0.00000E+00 - 31 17 16 18 0 0 - 0.000000 0.00000E+00 - 32 16 18 19 0 0 - 0.000000 0.00000E+00 - 33 16 18 20 0 0 - 0.000000 0.00000E+00 - 34 16 18 21 0 0 - 0.000000 0.00000E+00 - 35 19 18 20 0 0 - 0.000000 0.00000E+00 - 36 19 18 21 0 0 - 0.000000 0.00000E+00 - 37 20 18 21 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 16 0 0 - 0 0.000000 0.00000E+00 - 2 4 1 3 16 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 4 2 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 5 2 1 4 8 0 0 - 0 0.000000 0.00000E+00 - 6 3 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 7 3 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 8 3 1 4 8 0 0 - 0 0.000000 0.00000E+00 - 9 1 3 16 12 0 0 - 0 0.000000 0.00000E+00 - 10 1 3 16 17 0 0 - 0 0.000000 0.00000E+00 - 11 1 3 16 18 0 0 - 0 0.000000 0.00000E+00 - 12 1 4 6 7 0 0 - 0 0.000000 0.00000E+00 - 13 5 4 6 7 0 0 - 0 0.000000 0.00000E+00 - 14 8 4 6 7 0 0 - 0 0.000000 0.00000E+00 - 15 1 4 8 9 0 0 - 0 0.000000 0.00000E+00 - 16 1 4 8 10 0 0 - 0 0.000000 0.00000E+00 - 17 1 4 8 12 0 0 - 0 0.000000 0.00000E+00 - 18 5 4 8 9 0 0 - 0 0.000000 0.00000E+00 - 19 5 4 8 10 0 0 - 0 0.000000 0.00000E+00 - 20 5 4 8 12 0 0 - 0 0.000000 0.00000E+00 - 21 6 4 8 9 0 0 - 0 0.000000 0.00000E+00 - 22 6 4 8 10 0 0 - 0 0.000000 0.00000E+00 - 23 6 4 8 12 0 0 - 0 0.000000 0.00000E+00 - 24 4 8 10 11 0 0 - 0 0.000000 0.00000E+00 - 25 9 8 10 11 0 0 - 0 0.000000 0.00000E+00 - 26 12 8 10 11 0 0 - 0 0.000000 0.00000E+00 - 27 4 8 12 13 0 0 - 0 0.000000 0.00000E+00 - 28 4 8 12 14 0 0 - 0 0.000000 0.00000E+00 - 29 4 8 12 16 0 0 - 0 0.000000 0.00000E+00 - 30 9 8 12 13 0 0 - 0 0.000000 0.00000E+00 - 31 9 8 12 14 0 0 - 0 0.000000 0.00000E+00 - 32 9 8 12 16 0 0 - 0 0.000000 0.00000E+00 - 33 10 8 12 13 0 0 - 0 0.000000 0.00000E+00 - 34 10 8 12 14 0 0 - 0 0.000000 0.00000E+00 - 35 10 8 12 16 0 0 - 0 0.000000 0.00000E+00 - 36 8 12 14 15 0 0 - 0 0.000000 0.00000E+00 - 37 13 12 14 15 0 0 - 0 0.000000 0.00000E+00 - 38 16 12 14 15 0 0 - 0 0.000000 0.00000E+00 - 39 8 12 16 3 0 0 - 0 0.000000 0.00000E+00 - 40 8 12 16 17 0 0 - 0 0.000000 0.00000E+00 - 41 8 12 16 18 0 0 - 0 0.000000 0.00000E+00 - 42 13 12 16 3 0 0 - 0 0.000000 0.00000E+00 - 43 13 12 16 17 0 0 - 0 0.000000 0.00000E+00 - 44 13 12 16 18 0 0 - 0 0.000000 0.00000E+00 - 45 14 12 16 3 0 0 - 0 0.000000 0.00000E+00 - 46 14 12 16 17 0 0 - 0 0.000000 0.00000E+00 - 47 14 12 16 18 0 0 - 0 0.000000 0.00000E+00 - 48 3 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 49 3 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 50 3 16 18 21 0 0 - 0 0.000000 0.00000E+00 - 51 12 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 52 12 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 53 12 16 18 21 0 0 - 0 0.000000 0.00000E+00 - 54 17 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 55 17 16 18 20 0 0 - 0 0.000000 0.00000E+00 - 56 17 16 18 21 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/lps_Pa/GL7.frg b/src/data/amber_q/lps_Pa/GL7.frg deleted file mode 100644 index d426122..0000000 --- a/src/data/amber_q/lps_Pa/GL7.frg +++ /dev/null @@ -1,51 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$GL7 - 22 1 1 0 -GL7 - 1 C1 AC 3 0 0 1 1 0.000000 0.000000 - 2 H1 H2 0 0 0 1 1 0.000000 0.000000 - 3 OR OS 0 0 0 1 1 -0.300000 0.000000 - 4 C2 CT 0 0 0 1 1 0.250000 0.000000 - 5 H2 H1 0 0 0 1 1 0.050000 0.000000 - 6 O2 OH 0 0 0 1 1 -0.490000 0.000000 - 7 HO2 HO 0 0 0 1 1 0.190000 0.000000 - 8 C3 CT 0 0 0 1 1 0.250000 0.000000 - 9 H3 H1 0 0 0 1 1 0.050000 0.000000 - 10 O3 OH 0 0 0 1 1 -0.490000 0.000000 - 11 HO3 HO 0 0 0 1 1 0.190000 0.000000 - 12 C4 CT 0 0 0 1 1 0.250000 0.000000 - 13 H4 H1 0 0 0 1 1 0.050000 0.000000 - 14 O4 OH 0 0 0 1 1 -0.490000 0.000000 - 15 HO4 HO 0 0 0 1 1 0.190000 0.000000 - 16 C5 CT 0 0 0 1 1 0.250000 0.000000 - 17 H5 H1 0 0 0 1 1 0.050000 0.000000 - 18 C6 CT 0 0 0 1 1 0.200000 0.000000 - 192H6 H1 0 0 0 1 1 0.050000 0.000000 - 203H6 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097bdfd..0000000 --- a/src/data/amber_q/lps_Pa/HP5.frg +++ /dev/null @@ -1,65 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$HP5 - 29 1 1 0 -HP5 - 1 C1 AC 3 0 0 1 1 0.000000 0.000000 - 2 H1 H2 0 0 0 1 1 0.000000 0.000000 - 3 OR OS 0 0 0 1 1 -0.300000 0.000000 - 4 C2 CT 0 0 0 1 1 0.250000 0.000000 - 5 H2 H1 0 0 0 1 1 0.050000 0.000000 - 6 O2 OH 0 0 0 1 1 -0.490000 0.000000 - 7 HO2 HO 0 0 0 1 1 0.190000 0.000000 - 8 C3 CT 0 0 0 1 1 0.250000 0.000000 - 9 H3 H1 0 0 0 1 1 0.050000 0.000000 - 10 O3 OG 4 0 0 1 1 -0.300000 0.000000 - 11 C4 CT 0 0 0 1 1 0.250000 0.000000 - 12 H4 H1 0 0 0 1 1 0.050000 0.000000 - 13 O4 OH 0 0 0 1 1 -0.490000 0.000000 - 14 HO4 HO 0 0 0 1 1 0.190000 0.000000 - 15 C5 CT 0 0 0 1 1 0.250000 0.000000 - 16 H5 H1 0 0 0 1 1 0.050000 0.000000 - 17 C6 CT 0 0 0 1 1 0.250000 0.000000 - 18 H6 H1 0 0 0 1 1 0.050000 0.000000 - 19 O6 OH 0 0 0 1 1 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connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$PET - 16 1 1 0 -PET - 1 C1 CT 3 0 0 1 1 -0.100000 0.000000 - 22H1 HC 0 0 0 1 1 0.050000 0.000000 - 33H1 HC 0 0 0 1 1 0.050000 0.000000 - 4 C2 CT 0 0 0 1 1 -0.100000 0.000000 - 52H2 HC 0 0 0 1 1 0.050000 0.000000 - 63H2 HC 0 0 0 1 1 0.050000 0.000000 - 7 C3 CT 0 0 0 1 1 -0.100000 0.000000 - 82H3 HC 0 0 0 1 1 0.050000 0.000000 - 93H3 HC 0 0 0 1 1 0.050000 0.000000 - 10 C4 CT 0 0 0 1 1 -0.100000 0.000000 - 112H4 HC 0 0 0 1 1 0.050000 0.000000 - 123H4 HC 0 0 0 1 1 0.050000 0.000000 - 13 C5 CT 0 0 0 1 1 -0.150000 0.000000 - 142H5 HC 0 0 0 1 1 0.050000 0.000000 - 153H5 HC 0 0 0 1 1 0.050000 0.000000 - 164H5 HC 0 0 0 1 1 0.050000 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 7 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 13 - 13 14 - 13 15 - 13 16 diff --git a/src/data/amber_q/lps_Pa/PET.sgm b/src/data/amber_q/lps_Pa/PET.sgm deleted file mode 100644 index 5f5d6cb..0000000 --- a/src/data/amber_q/lps_Pa/PET.sgm +++ /dev/null @@ -1,187 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 16 15 27 33 0 0 1 1 - 0.000000 - 1 C1 3 0 0 1 1 - CT -0.026814 0.000000 - 22H1 0 0 0 1 1 - HC 0.013407 0.000000 - 33H1 0 0 0 1 1 - HC 0.013407 0.000000 - 4 C2 0 0 0 1 1 - CT -0.100000 0.000000 - 52H2 0 0 0 1 1 - HC 0.050000 0.000000 - 63H2 0 0 0 1 1 - HC 0.050000 0.000000 - 7 C3 0 0 0 1 1 - CT -0.100000 0.000000 - 82H3 0 0 0 1 1 - HC 0.050000 0.000000 - 93H3 0 0 0 1 1 - HC 0.050000 0.000000 - 10 C4 0 0 0 1 1 - CT -0.100000 0.000000 - 112H4 0 0 0 1 1 - HC 0.050000 0.000000 - 123H4 0 0 0 1 1 - HC 0.050000 0.000000 - 13 C5 0 0 0 1 1 - CT -0.150000 0.000000 - 142H5 0 0 0 1 1 - HC 0.050000 0.000000 - 153H5 0 0 0 1 1 - HC 0.050000 0.000000 - 164H5 0 0 0 1 1 - HC 0.050000 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 4 5 0 0 - 0.000000 0.00000E+00 - 5 4 6 0 0 - 0.000000 0.00000E+00 - 6 4 7 0 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a/src/data/amber_q/lps_Pa/PO4.frg +++ /dev/null @@ -1,14 +0,0 @@ -# This is an automatically generated fragment file -# -$PO4 - 5 1 1 0 -PO4 - 1 OP1 OS 3 0 0 1 1 -0.139474 0.000000 - 2 P P 0 0 0 1 1 0.938933 0.000000 - 3 OP2 O2 0 0 0 1 1 -0.933153 0.000000 - 4 OP3 O2 0 0 0 1 1 -0.933153 0.000000 - 5 OP4 O2 0 0 0 1 1 -0.933153 0.000000 - 1 2 - 2 3 - 2 4 - 2 5 diff --git a/src/data/amber_q/lps_Pa/PO4.sgm b/src/data/amber_q/lps_Pa/PO4.sgm deleted file mode 100644 index 0436063..0000000 --- a/src/data/amber_q/lps_Pa/PO4.sgm +++ /dev/null @@ -1,35 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 5 4 6 0 0 0 1 1 - 0.000000 - 1 OP1 3 0 0 1 1 - OS -0.139474 0.000000 - 2 P 0 0 0 1 1 - P 0.938933 0.000000 - 3 OP2 0 0 0 1 1 - O2 -0.933153 0.000000 - 4 OP3 0 0 0 1 1 - O2 -0.933153 0.000000 - 5 OP4 0 0 0 1 1 - O2 -0.933153 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 2 3 0 0 - 0.000000 0.00000E+00 - 3 2 4 0 0 - 0.000000 0.00000E+00 - 4 2 5 0 0 - 0.000000 0.00000E+00 - 1 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0.157937 0.000000 - 6 O2 4 0 0 1 1 - OG -0.052212 0.000000 - 7 C3 0 0 0 1 1 - CT 0.232988 0.000000 - 8 H3 0 0 0 1 1 - H1 0.167022 0.000000 - 9 O3 0 0 0 1 1 - OH -0.680086 0.000000 - 10 HO3 0 0 0 1 1 - HO 0.402264 0.000000 - 11 C4 0 0 0 1 1 - CT 0.192216 0.000000 - 12 H4 0 0 0 1 1 - H1 0.062758 0.000000 - 13 O4 0 0 0 1 1 - OH -0.690913 0.000000 - 14 HO4 0 0 0 1 1 - HO 0.418323 0.000000 - 15 C5 0 0 0 1 1 - CT 0.087070 0.000000 - 16 H5 0 0 0 1 1 - H1 0.088853 0.000000 - 17 C6 0 0 0 1 1 - CT -0.261219 0.000000 - 182H6 0 0 0 1 1 - HC 0.076174 0.000000 - 193H6 0 0 0 1 1 - HC 0.076174 0.000000 - 204H6 0 0 0 1 1 - HC 0.076174 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 3 15 0 0 - 0.000000 0.00000E+00 - 5 4 5 0 0 - 0.000000 0.00000E+00 - 6 4 6 0 0 - 0.000000 0.00000E+00 - 7 4 7 0 0 - 0.000000 0.00000E+00 - 8 7 8 0 0 - 0.000000 0.00000E+00 - 9 7 9 0 0 - 0.000000 0.00000E+00 - 10 7 11 0 0 - 0.000000 0.00000E+00 - 11 9 10 0 0 - 0.000000 0.00000E+00 - 12 11 12 0 0 - 0.000000 0.00000E+00 - 13 11 13 0 0 - 0.000000 0.00000E+00 - 14 11 15 0 0 - 0.000000 0.00000E+00 - 15 13 14 0 0 - 0.000000 0.00000E+00 - 16 15 16 0 0 - 0.000000 0.00000E+00 - 17 15 17 0 0 - 0.000000 0.00000E+00 - 18 17 18 0 0 - 0.000000 0.00000E+00 - 19 17 19 0 0 - 0.000000 0.00000E+00 - 20 17 20 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 3 15 0 0 - 0.000000 0.00000E+00 - 5 1 4 5 0 0 - 0.000000 0.00000E+00 - 6 1 4 6 0 0 - 0.000000 0.00000E+00 - 7 1 4 7 0 0 - 0.000000 0.00000E+00 - 8 5 4 6 0 0 - 0.000000 0.00000E+00 - 9 5 4 7 0 0 - 0.000000 0.00000E+00 - 10 6 4 7 0 0 - 0.000000 0.00000E+00 - 11 4 7 8 0 0 - 0.000000 0.00000E+00 - 12 4 7 9 0 0 - 0.000000 0.00000E+00 - 13 4 7 11 0 0 - 0.000000 0.00000E+00 - 14 8 7 9 0 0 - 0.000000 0.00000E+00 - 15 8 7 11 0 0 - 0.000000 0.00000E+00 - 16 9 7 11 0 0 - 0.000000 0.00000E+00 - 17 7 9 10 0 0 - 0.000000 0.00000E+00 - 18 7 11 12 0 0 - 0.000000 0.00000E+00 - 19 7 11 13 0 0 - 0.000000 0.00000E+00 - 20 7 11 15 0 0 - 0.000000 0.00000E+00 - 21 12 11 13 0 0 - 0.000000 0.00000E+00 - 22 12 11 15 0 0 - 0.000000 0.00000E+00 - 23 13 11 15 0 0 - 0.000000 0.00000E+00 - 24 11 13 14 0 0 - 0.000000 0.00000E+00 - 25 3 15 11 0 0 - 0.000000 0.00000E+00 - 26 3 15 16 0 0 - 0.000000 0.00000E+00 - 27 3 15 17 0 0 - 0.000000 0.00000E+00 - 28 11 15 16 0 0 - 0.000000 0.00000E+00 - 29 11 15 17 0 0 - 0.000000 0.00000E+00 - 30 16 15 17 0 0 - 0.000000 0.00000E+00 - 31 15 17 18 0 0 - 0.000000 0.00000E+00 - 32 15 17 19 0 0 - 0.000000 0.00000E+00 - 33 15 17 20 0 0 - 0.000000 0.00000E+00 - 34 18 17 19 0 0 - 0.000000 0.00000E+00 - 35 18 17 20 0 0 - 0.000000 0.00000E+00 - 36 19 17 20 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 15 0 0 - 0 0.000000 0.00000E+00 - 2 4 1 3 15 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 4 2 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 5 2 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 6 3 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 7 3 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 8 3 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 9 1 3 15 11 0 0 - 0 0.000000 0.00000E+00 - 10 1 3 15 16 0 0 - 0 0.000000 0.00000E+00 - 11 1 3 15 17 0 0 - 0 0.000000 0.00000E+00 - 12 1 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 13 1 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 14 1 4 7 11 0 0 - 0 0.000000 0.00000E+00 - 15 5 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 16 5 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 17 5 4 7 11 0 0 - 0 0.000000 0.00000E+00 - 18 6 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 19 6 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 20 6 4 7 11 0 0 - 0 0.000000 0.00000E+00 - 21 4 7 9 10 0 0 - 0 0.000000 0.00000E+00 - 22 8 7 9 10 0 0 - 0 0.000000 0.00000E+00 - 23 11 7 9 10 0 0 - 0 0.000000 0.00000E+00 - 24 4 7 11 12 0 0 - 0 0.000000 0.00000E+00 - 25 4 7 11 13 0 0 - 0 0.000000 0.00000E+00 - 26 4 7 11 15 0 0 - 0 0.000000 0.00000E+00 - 27 8 7 11 12 0 0 - 0 0.000000 0.00000E+00 - 28 8 7 11 13 0 0 - 0 0.000000 0.00000E+00 - 29 8 7 11 15 0 0 - 0 0.000000 0.00000E+00 - 30 9 7 11 12 0 0 - 0 0.000000 0.00000E+00 - 31 9 7 11 13 0 0 - 0 0.000000 0.00000E+00 - 32 9 7 11 15 0 0 - 0 0.000000 0.00000E+00 - 33 7 11 13 14 0 0 - 0 0.000000 0.00000E+00 - 34 12 11 13 14 0 0 - 0 0.000000 0.00000E+00 - 35 15 11 13 14 0 0 - 0 0.000000 0.00000E+00 - 36 7 11 15 3 0 0 - 0 0.000000 0.00000E+00 - 37 7 11 15 16 0 0 - 0 0.000000 0.00000E+00 - 38 7 11 15 17 0 0 - 0 0.000000 0.00000E+00 - 39 12 11 15 3 0 0 - 0 0.000000 0.00000E+00 - 40 12 11 15 16 0 0 - 0 0.000000 0.00000E+00 - 41 12 11 15 17 0 0 - 0 0.000000 0.00000E+00 - 42 13 11 15 3 0 0 - 0 0.000000 0.00000E+00 - 43 13 11 15 16 0 0 - 0 0.000000 0.00000E+00 - 44 13 11 15 17 0 0 - 0 0.000000 0.00000E+00 - 45 3 15 17 18 0 0 - 0 0.000000 0.00000E+00 - 46 3 15 17 19 0 0 - 0 0.000000 0.00000E+00 - 47 3 15 17 20 0 0 - 0 0.000000 0.00000E+00 - 48 11 15 17 18 0 0 - 0 0.000000 0.00000E+00 - 49 11 15 17 19 0 0 - 0 0.000000 0.00000E+00 - 50 11 15 17 20 0 0 - 0 0.000000 0.00000E+00 - 51 16 15 17 18 0 0 - 0 0.000000 0.00000E+00 - 52 16 15 17 19 0 0 - 0 0.000000 0.00000E+00 - 53 16 15 17 20 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/lps_ec/BU1.frg b/src/data/amber_q/lps_ec/BU1.frg deleted file mode 100644 index 1cf9d5b..0000000 --- a/src/data/amber_q/lps_ec/BU1.frg +++ /dev/null @@ -1,34 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 10:35:31 -# -$BU1 - 13 1 1 0 -BU1 - 1 C1 CT 3 0 0 1 1 -0.864254 0.000000 - 22H1 HC 0 0 0 1 1 0.349875 0.000000 - 33H1 HC 0 0 0 1 1 0.349875 0.000000 - 4 C2 CT 0 0 0 1 1 -0.223449 0.000000 - 52H2 HC 0 0 0 1 1 0.185394 0.000000 - 63H2 HC 0 0 0 1 1 0.185394 0.000000 - 7 C3 CT 0 0 0 1 1 -0.091103 0.000000 - 82H3 HC 0 0 0 1 1 0.019263 0.000000 - 93H3 HC 0 0 0 1 1 0.019263 0.000000 - 10 C4 CT 0 0 0 1 1 -0.066351 0.000000 - 112H4 HC 0 0 0 1 1 0.045364 0.000000 - 123H4 HC 0 0 0 1 1 0.045364 0.000000 - 134H4 HC 0 0 0 1 1 0.045364 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 7 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 13 diff --git a/src/data/amber_q/lps_ec/BU2.frg b/src/data/amber_q/lps_ec/BU2.frg deleted file mode 100644 index b61690e..0000000 --- a/src/data/amber_q/lps_ec/BU2.frg +++ /dev/null @@ -1,32 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 10:35:31 -# -$BU2 - 12 1 1 0 -BU2 - 1 C1 CT 3 0 0 1 1 -0.263991 0.000000 - 22H1 HC 0 0 0 1 1 0.073152 0.000000 - 33H1 HC 0 0 0 1 1 0.073152 0.000000 - 4 C2 CT 0 0 0 1 1 0.035826 0.000000 - 52H2 HC 0 0 0 1 1 -0.119366 0.000000 - 63H2 HC 0 0 0 1 1 -0.119366 0.000000 - 7 C3 CT 0 0 0 1 1 0.107797 0.000000 - 82H3 HC 0 0 0 1 1 -0.024820 0.000000 - 93H3 HC 0 0 0 1 1 -0.024820 0.000000 - 10 C4 CT 4 0 0 1 1 -0.195478 0.000000 - 112H4 HC 0 0 0 1 1 0.228957 0.000000 - 123H4 HC 0 0 0 1 1 0.228957 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 7 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 diff --git a/src/data/amber_q/lps_ec/GA1.frg b/src/data/amber_q/lps_ec/GA1.frg deleted file mode 100644 index 5c27f05..0000000 --- a/src/data/amber_q/lps_ec/GA1.frg +++ /dev/null @@ -1,55 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 10:35:31 -# -$GA1 - 23 1 1 0 -GA1 - 1 C1 AC 0 0 0 1 1 0.193194 0.000000 - 2 H1 H2 0 0 0 1 1 0.072590 0.000000 - 3 O1 OS 3 0 0 1 1 -0.087662 0.000000 - 4 C2 CT 0 0 0 1 1 0.299004 0.000000 - 5 H2 H1 0 0 0 1 1 0.069050 0.000000 - 6 O2 OH 0 0 0 1 1 -0.807938 0.000000 - 7 HO2 HO 0 0 0 1 1 0.452336 0.000000 - 8 C3 CT 0 0 0 1 1 0.726424 0.000000 - 9 H3 H1 0 0 0 1 1 -0.083389 0.000000 - 10 O3 OH 0 0 0 1 1 -1.291508 0.000000 - 11 HO3 HO 0 0 0 1 1 0.630135 0.000000 - 12 C4 CT 0 0 0 1 1 0.056284 0.000000 - 13 H4 H1 0 0 0 1 1 0.301851 0.000000 - 14 O4 OH 0 0 0 1 1 -1.000961 0.000000 - 15 HO4 HO 0 0 0 1 1 0.556479 0.000000 - 16 C5 CT 0 0 0 1 1 0.236298 0.000000 - 17 H5 H1 0 0 0 1 1 0.075909 0.000000 - 18 C6 CT 0 0 0 1 1 0.278215 0.000000 - 192H6 H1 0 0 0 1 1 0.092913 0.000000 - 203H6 H1 0 0 0 1 1 0.092913 0.000000 - 21 O6 OH 0 0 0 1 1 -0.759032 0.000000 - 22 HO6 HO 0 0 0 1 1 0.417351 0.000000 - 23 OR OS 0 0 0 1 1 -0.521455 0.000000 - 1 2 - 1 3 - 1 4 - 1 23 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 8 12 - 10 11 - 12 13 - 12 14 - 12 16 - 14 15 - 16 17 - 16 18 - 16 23 - 18 19 - 18 20 - 18 21 - 21 22 diff --git a/src/data/amber_q/lps_ec/GL1.frg b/src/data/amber_q/lps_ec/GL1.frg deleted file mode 100644 index ee054b0..0000000 --- a/src/data/amber_q/lps_ec/GL1.frg +++ /dev/null @@ -1,47 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 10:35:31 -# -$GL1 - 19 1 1 0 -GL1 - 1 C1 AC 0 0 0 1 1 0.183946 0.000000 - 2 H1 H2 0 0 0 1 1 0.092269 0.000000 - 3 O1 OS 3 0 0 1 1 0.142115 0.000000 - 4 C2 CT 0 0 0 1 1 0.487700 0.000000 - 5 H2 H1 0 0 0 1 1 0.063090 0.000000 - 6 O2 OH 0 0 0 1 1 -1.053101 0.000000 - 7 HO2 HO 0 0 0 1 1 0.554009 0.000000 - 8 C3 CT 4 0 0 1 1 -0.301894 0.000000 - 9 H3 H1 0 0 0 1 1 0.098353 0.000000 - 10 C4 CT 0 0 0 1 1 0.606714 0.000000 - 11 H4 H1 0 0 0 1 1 -0.060495 0.000000 - 12 O4 OH 0 0 0 1 1 -0.833144 0.000000 - 13 HO4 HO 0 0 0 1 1 0.425334 0.000000 - 14 C5 CT 0 0 0 1 1 0.404266 0.000000 - 15 H5 H1 0 0 0 1 1 -0.166015 0.000000 - 16 C6 CT 5 0 0 1 1 -0.375243 0.000000 - 172H6 H1 0 0 0 1 1 0.142981 0.000000 - 183H6 H1 0 0 0 1 1 0.142981 0.000000 - 19 OR OS 0 0 0 1 1 -0.553867 0.000000 - 1 2 - 1 3 - 1 4 - 1 19 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 10 11 - 10 12 - 10 14 - 12 13 - 14 15 - 14 16 - 14 19 - 16 17 - 16 18 diff --git a/src/data/amber_q/lps_ec/GL2.frg b/src/data/amber_q/lps_ec/GL2.frg deleted file mode 100644 index 34bed82..0000000 --- a/src/data/amber_q/lps_ec/GL2.frg +++ /dev/null @@ -1,51 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 10:35:31 -# -$GL2 - 21 1 1 0 -GL2 - 1 C1 AC 0 0 0 1 1 0.509726 0.000000 - 2 H1 H2 0 0 0 1 1 0.133252 0.000000 - 3 O1 OS 3 0 0 1 1 -0.231396 0.000000 - 4 C2 CT 4 0 0 1 1 -0.469045 0.000000 - 5 H2 H1 0 0 0 1 1 0.168614 0.000000 - 6 C3 CT 0 0 0 1 1 0.680179 0.000000 - 7 H3 H1 0 0 0 1 1 -0.069090 0.000000 - 8 O3 OH 0 0 0 1 1 -0.871026 0.000000 - 9 HO3 HO 0 0 0 1 1 0.465673 0.000000 - 10 C4 CT 0 0 0 1 1 0.305521 0.000000 - 11 H4 H1 0 0 0 1 1 0.099451 0.000000 - 12 O4 OH 0 0 0 1 1 -0.948886 0.000000 - 13 HO4 HO 0 0 0 1 1 0.531024 0.000000 - 14 C5 CT 0 0 0 1 1 0.419333 0.000000 - 15 H5 H1 0 0 0 1 1 0.004956 0.000000 - 16 C6 CT 0 0 0 1 1 0.267679 0.000000 - 172H6 H1 0 0 0 1 1 -0.031244 0.000000 - 183H6 H1 0 0 0 1 1 -0.031244 0.000000 - 19 O6 OH 0 0 0 1 1 -0.812945 0.000000 - 20 HO6 HO 0 0 0 1 1 0.486555 0.000000 - 21 OR OS 0 0 0 1 1 -0.607087 0.000000 - 1 2 - 1 3 - 1 4 - 1 21 - 4 5 - 4 6 - 6 7 - 6 8 - 6 10 - 8 9 - 10 11 - 10 12 - 10 14 - 12 13 - 14 15 - 14 16 - 14 21 - 16 17 - 16 18 - 16 19 - 19 20 diff --git a/src/data/amber_q/lps_ec/GL3.frg b/src/data/amber_q/lps_ec/GL3.frg deleted file mode 100644 index bd50437..0000000 --- a/src/data/amber_q/lps_ec/GL3.frg +++ /dev/null @@ -1,51 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 10:35:31 -# -$GL3 - 21 1 1 0 -GL3 - 1 C1 AC 0 0 0 1 1 0.573279 0.000000 - 2 H1 H2 0 0 0 1 1 0.108300 0.000000 - 3 O1 OS 3 0 0 1 1 -0.306364 0.000000 - 4 C2 CT 0 0 0 1 1 0.177942 0.000000 - 5 H2 H1 0 0 0 1 1 0.092618 0.000000 - 6 O2 OH 0 0 0 1 1 -0.718049 0.000000 - 7 HO2 HO 0 0 0 1 1 0.415211 0.000000 - 8 C3 CT 0 0 0 1 1 0.325435 0.000000 - 9 H3 H1 0 0 0 1 1 0.076482 0.000000 - 10 O3 OH 0 0 0 1 1 -0.795236 0.000000 - 11 HO3 HO 0 0 0 1 1 0.464025 0.000000 - 12 C4 CT 0 0 0 1 1 0.170032 0.000000 - 13 H4 H1 0 0 0 1 1 -0.033343 0.000000 - 14 O4 OH 0 0 0 1 1 -0.688254 0.000000 - 15 HO4 HO 0 0 0 1 1 0.325372 0.000000 - 16 C5 CT 0 0 0 1 1 0.633759 0.000000 - 17 H5 H1 0 0 0 1 1 0.006036 0.000000 - 18 C6 CT 4 0 0 1 1 -0.248292 0.000000 - 192H6 H1 0 0 0 1 1 0.101066 0.000000 - 203H6 H1 0 0 0 1 1 0.101066 0.000000 - 21 OR OS 0 0 0 1 1 -0.781085 0.000000 - 1 2 - 1 3 - 1 4 - 1 21 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 8 12 - 10 11 - 12 13 - 12 14 - 12 16 - 14 15 - 16 17 - 16 18 - 16 21 - 18 19 - 18 20 diff --git a/src/data/amber_q/lps_ec/GN1.frg b/src/data/amber_q/lps_ec/GN1.frg deleted file mode 100644 index c7f3b57..0000000 --- a/src/data/amber_q/lps_ec/GN1.frg +++ /dev/null @@ -1,55 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 08:58:30 -# -$GN1 - 23 1 1 0 -GN1 - 1 C1 AC 3 0 0 1 1 0.113419 0.000000 - 2 H1 H2 0 0 0 1 1 0.072233 0.000000 - 3 C2 CT 0 0 0 1 1 -0.186703 0.000000 - 4 H2 H1 0 0 0 1 1 0.430869 0.000000 - 5 N N 0 1 0 1 1 -0.216291 0.000000 - 6 H H 0 0 0 1 1 0.150137 0.000000 - 7 C C 4 1 0 1 1 0.491961 0.000000 - 8 O O 0 0 0 1 1 -0.699036 0.000000 - 9 C3 CT 0 0 0 1 1 0.071114 0.000000 - 10 H3 H1 0 0 0 1 1 0.257830 0.000000 - 11 O3 OS 0 0 0 1 1 -0.660668 0.000000 - 12 C31 C 5 1 0 1 1 0.838466 0.000000 - 13 O31 O 0 0 0 1 1 -0.660802 0.000000 - 14 C4 CT 0 0 0 1 1 -.1417480 0.000000 - 15 H4 H1 0 0 0 1 1 0.358553 0.000000 - 16 O4 OH 0 0 0 1 1 -0.891694 0.000000 - 17 HO4 HO 0 0 0 1 1 0.512610 0.000000 - 18 C5 CT 0 0 0 1 1 0.490790 0.000000 - 19 H5 H1 0 0 0 1 1 0.000061 0.000000 - 20 C6 CT 6 0 0 1 1 0.194970 0.000000 - 212H6 H1 0 0 0 1 1 -0.034709 0.000000 - 223H6 H1 0 0 0 1 1 -0.034709 0.000000 - 23 OR OS 0 0 0 1 1 -0.456655 0.000000 - 1 2 - 1 3 - 1 23 - 3 4 - 3 5 - 3 9 - 5 6 - 5 7 - 7 8 - 9 10 - 9 11 - 9 14 - 11 12 - 12 13 - 14 15 - 14 16 - 14 18 - 16 17 - 18 19 - 18 20 - 18 23 - 20 21 - 20 22 diff --git a/src/data/amber_q/lps_ec/GN2.frg b/src/data/amber_q/lps_ec/GN2.frg deleted file mode 100644 index 7d5a454..0000000 --- a/src/data/amber_q/lps_ec/GN2.frg +++ /dev/null @@ -1,53 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 09:21:31 -# -$GN2 - 22 1 1 0 -GN2 - 1 C1 AC 0 0 0 1 1 0.867086 0.000000 - 2 H1 H2 0 0 0 1 1 0.027072 0.000000 - 3 O1 OS 3 0 0 1 1 -0.352386 0.000000 - 4 C2 CT 0 0 0 1 1 0.087392 0.000000 - 5 H2 H1 0 0 0 1 1 0.644627 0.000000 - 6 N N 0 1 0 1 1 -0.482697 0.000000 - 7 H H 0 0 0 1 1 0.245772 0.000000 - 8 C C 4 1 0 1 1 0.842243 0.000000 - 9 O O 0 0 0 1 1 -0.644087 0.000000 - 10 C3 CT 0 0 0 1 1 -0.566141 0.000000 - 11 H3 H1 0 0 0 1 1 0.436671 0.000000 - 12 O3 OS 0 0 0 1 1 -0.576950 0.000000 - 13 CO3 C 5 1 0 1 1 0.821854 0.000000 - 14 OO3 O 0 0 0 1 1 -0.653878 0.000000 - 15 C4 CT 6 0 0 1 1 -0.437006 0.000000 - 16 H4 H1 0 0 0 1 1 0.057250 0.000000 - 17 C5 CT 0 0 0 1 1 1.056769 0.000000 - 18 H5 H1 0 0 0 1 1 -0.185588 0.000000 - 19 C6 CT 7 0 0 1 1 -0.579400 0.000000 - 202H6 H1 0 0 0 1 1 0.127390 0.000000 - 213H6 H1 0 0 0 1 1 0.127390 0.000000 - 22 OR OS 0 0 0 1 1 -0.863384 0.000000 - 1 2 - 1 3 - 1 4 - 1 22 - 4 5 - 4 6 - 4 10 - 6 7 - 6 8 - 8 9 - 10 11 - 10 12 - 10 15 - 12 13 - 13 14 - 15 16 - 15 17 - 17 18 - 17 19 - 17 22 - 19 20 - 19 21 diff --git a/src/data/amber_q/lps_ec/HE1.frg b/src/data/amber_q/lps_ec/HE1.frg deleted file mode 100644 index 47c53b7..0000000 --- a/src/data/amber_q/lps_ec/HE1.frg +++ /dev/null @@ -1,55 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 10:35:31 -# -$HE1 - 23 1 1 0 -HE1 - 1 C1 AC 0 0 0 1 1 0.592716 0.000000 - 2 H1 H2 0 0 0 1 1 0.127829 0.000000 - 3 O1 OS 3 0 0 1 1 -0.173746 0.000000 - 4 C2 CT 0 0 0 1 1 0.232872 0.000000 - 5 H2 H1 0 0 0 1 1 0.131111 0.000000 - 6 O2 OH 0 0 0 1 1 -0.641843 0.000000 - 7 HO2 HO 0 0 0 1 1 0.320002 0.000000 - 8 C3 CT 4 0 0 1 1 -0.228802 0.000000 - 9 H3 H1 0 0 0 1 1 0.132071 0.000000 - 10 C4 CT 5 0 0 1 1 -0.208550 0.000000 - 11 H4 H1 0 0 0 1 1 0.037906 0.000000 - 12 C5 CT 0 0 0 1 1 0.604080 0.000000 - 13 H5 H1 0 0 0 1 1 0.024648 0.000000 - 14 C6 CT 0 0 0 1 1 0.382943 0.000000 - 15 H6 H1 0 0 0 1 1 -0.005643 0.000000 - 16 O6 OH 0 0 0 1 1 -0.767993 0.000000 - 17 HO6 HO 0 0 0 1 1 0.474382 0.000000 - 18 C7 CT 0 0 0 1 1 0.192162 0.000000 - 192H7 H1 0 0 0 1 1 0.030341 0.000000 - 203H7 H1 0 0 0 1 1 0.030341 0.000000 - 21 O7 OH 0 0 0 1 1 -0.730966 0.000000 - 22 HO7 HO 0 0 0 1 1 0.397321 0.000000 - 23 OR OS 0 0 0 1 1 -0.953182 0.000000 - 1 2 - 1 3 - 1 4 - 1 23 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 10 11 - 10 12 - 12 13 - 12 14 - 12 23 - 14 15 - 14 16 - 14 18 - 16 17 - 18 19 - 18 20 - 18 21 - 21 22 diff --git a/src/data/amber_q/lps_ec/HE2.frg b/src/data/amber_q/lps_ec/HE2.frg deleted file mode 100644 index ea2906f..0000000 --- a/src/data/amber_q/lps_ec/HE2.frg +++ /dev/null @@ -1,51 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 10:35:31 -# -$HE2 - 21 1 1 0 -HE2 - 1 C1 AC 0 0 0 1 1 0.055732 0.000000 - 2 H1 H2 0 0 0 1 1 0.297481 0.000000 - 3 O1 OS 3 0 0 1 1 -0.009603 0.000000 - 4 C2 CT 0 0 0 1 1 0.486124 0.000000 - 5 H2 H1 0 0 0 1 1 0.052431 0.000000 - 6 O2 OH 0 0 0 1 1 -1.072662 0.000000 - 7 HO2 HO 0 0 0 1 1 0.424104 0.000000 - 8 C3 CT 4 0 0 1 1 -0.150164 0.000000 - 9 H3 H1 0 0 0 1 1 0.107220 0.000000 - 10 C4 CT 5 0 0 1 1 -0.202032 0.000000 - 11 H4 H1 0 0 0 1 1 0.010899 0.000000 - 12 C5 CT 0 0 0 1 1 0.499131 0.000000 - 13 H5 H1 0 0 0 1 1 0.004472 0.000000 - 14 C6 CT 0 0 0 1 1 0.438346 0.000000 - 15 H6 H1 0 0 0 1 1 0.094474 0.000000 - 16 O6 OH 0 0 0 1 1 -0.956445 0.000000 - 17 HO6 HO 0 0 0 1 1 0.658432 0.000000 - 18 C7 CT 6 0 0 1 1 -0.313208 0.000000 - 192H7 H1 0 0 0 1 1 0.071185 0.000000 - 203H7 H1 0 0 0 1 1 0.071185 0.000000 - 21 OR OS 0 0 0 1 1 -0.567101 0.000000 - 1 2 - 1 3 - 1 4 - 1 21 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 10 11 - 10 12 - 12 13 - 12 14 - 12 21 - 14 15 - 14 16 - 14 18 - 16 17 - 18 19 - 18 20 diff --git a/src/data/amber_q/lps_ec/HE3.frg b/src/data/amber_q/lps_ec/HE3.frg deleted file mode 100644 index 88b156a..0000000 --- a/src/data/amber_q/lps_ec/HE3.frg +++ /dev/null @@ -1,63 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 10:35:31 -# -$HE3 - 27 1 1 0 -HE3 - 1 C1 AC 0 0 0 1 1 0.233788 0.000000 - 2 H1 H2 0 0 0 1 1 0.115911 0.000000 - 3 O1 OS 3 0 0 1 1 -0.065698 0.000000 - 4 C2 CT 0 0 0 1 1 0.293831 0.000000 - 5 H2 H1 0 0 0 1 1 0.096511 0.000000 - 6 O2 OH 0 0 0 1 1 -0.802055 0.000000 - 7 HO2 HO 0 0 0 1 1 0.423832 0.000000 - 8 C3 CT 0 0 0 1 1 0.529912 0.000000 - 9 H3 H1 0 0 0 1 1 0.093653 0.000000 - 10 O3 OH 0 0 0 1 1 -1.174772 0.000000 - 11 HO3 HO 0 0 0 1 1 0.552521 0.000000 - 12 C4 CT 0 0 0 1 1 0.394630 0.000000 - 13 H4 H1 0 0 0 1 1 0.096111 0.000000 - 14 O4 OH 0 0 0 1 1 -0.771900 0.000000 - 15 HO4 HO 0 0 0 1 1 0.416045 0.000000 - 16 C5 CT 0 0 0 1 1 0.137365 0.000000 - 17 H5 H1 0 0 0 1 1 -0.086477 0.000000 - 18 C6 CT 0 0 0 1 1 0.625346 0.000000 - 19 H6 H1 0 0 0 1 1 -0.050535 0.000000 - 20 O6 OH 0 0 0 1 1 -0.839967 0.000000 - 21 HO6 HO 0 0 0 1 1 0.458187 0.000000 - 22 C7 CT 0 0 0 1 1 0.264072 0.000000 - 232H7 H1 0 0 0 1 1 0.001987 0.000000 - 243H7 H1 0 0 0 1 1 0.001987 0.000000 - 25 O7 OH 0 0 0 1 1 -0.798300 0.000000 - 26 HO7 HO 0 0 0 1 1 0.466929 0.000000 - 27 OR OS 0 0 0 1 1 -0.612914 0.000000 - 1 2 - 1 3 - 1 4 - 1 27 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 8 12 - 10 11 - 12 13 - 12 14 - 12 16 - 14 15 - 16 17 - 16 18 - 16 27 - 18 19 - 18 20 - 18 22 - 20 21 - 22 23 - 22 24 - 22 25 - 25 26 diff --git a/src/data/amber_q/lps_ec/HE4.frg b/src/data/amber_q/lps_ec/HE4.frg deleted file mode 100644 index 297681f..0000000 --- a/src/data/amber_q/lps_ec/HE4.frg +++ /dev/null @@ -1,63 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 10:35:31 -# -$HE4 - 27 1 1 0 -HE4 - 1 C1 AC 0 0 0 1 1 0.543249 0.000000 - 2 H1 H2 0 0 0 1 1 0.053887 0.000000 - 3 O1 OS 3 0 0 1 1 -0.289124 0.000000 - 4 C2 CT 0 0 0 1 1 0.207822 0.000000 - 5 H2 H1 0 0 0 1 1 0.074666 0.000000 - 6 O2 OH 0 0 0 1 1 -0.814166 0.000000 - 7 HO2 HO 0 0 0 1 1 0.490041 0.000000 - 8 C3 CT 0 0 0 1 1 0.578052 0.000000 - 9 H3 H1 0 0 0 1 1 -0.059410 0.000000 - 10 O3 OH 0 0 0 1 1 -0.827632 0.000000 - 11 HO3 HO 0 0 0 1 1 0.468295 0.000000 - 12 C4 CT 0 0 0 1 1 0.014820 0.000000 - 13 H4 H1 0 0 0 1 1 0.072476 0.000000 - 14 O4 OH 0 0 0 1 1 -0.741547 0.000000 - 15 HO4 HO 0 0 0 1 1 0.436432 0.000000 - 16 C5 CT 0 0 0 1 1 0.397046 0.000000 - 17 H5 H1 0 0 0 1 1 0.048543 0.000000 - 18 C6 CT 0 0 0 1 1 0.261450 0.000000 - 19 H6 H1 0 0 0 1 1 -0.001659 0.000000 - 20 O6 OH 0 0 0 1 1 -0.726431 0.000000 - 21 HO6 HO 0 0 0 1 1 0.435584 0.000000 - 22 C7 CT 0 0 0 1 1 0.323405 0.000000 - 232H7 H1 0 0 0 1 1 0.003574 0.000000 - 243H7 H1 0 0 0 1 1 0.003574 0.000000 - 25 O7 OH 0 0 0 1 1 -0.723675 0.000000 - 26 HO7 HO 0 0 0 1 1 0.449974 0.000000 - 27 OR OS 0 0 0 1 1 -0.679246 0.000000 - 1 2 - 1 3 - 1 4 - 1 27 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 - 8 12 - 10 11 - 12 13 - 12 14 - 12 16 - 14 15 - 16 17 - 16 18 - 16 27 - 18 19 - 18 20 - 18 22 - 20 21 - 22 23 - 22 24 - 22 25 - 25 26 diff --git a/src/data/amber_q/lps_ec/KD1.frg b/src/data/amber_q/lps_ec/KD1.frg deleted file mode 100644 index 66707e5..0000000 --- a/src/data/amber_q/lps_ec/KD1.frg +++ /dev/null @@ -1,57 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 10:35:31 -# -$KD1 - 24 1 1 0 -KD1 - 1 C1 C 0 1 0 1 1 1.609759 0.000000 - 2 O11 O2 0 0 0 1 1 -1.420645 0.000000 - 3 O12 O2 0 0 0 1 1 -1.095936 0.000000 - 4 C2 AC 0 0 0 1 1 0.316410 0.000000 - 5 O2 OS 3 0 0 1 1 -0.089481 0.000000 - 6 C3 CT 0 0 0 1 1 -0.039435 0.000000 - 72H3 HC 0 0 0 1 1 0.041299 0.000000 - 83H3 HC 0 0 0 1 1 0.041299 0.000000 - 9 C4 CT 4 0 0 1 1 -0.133820 0.000000 - 10 H4 H1 0 0 0 1 1 0.154209 0.000000 - 11 C5 CT 5 0 0 1 1 -0.306006 0.000000 - 12 H5 H1 0 0 0 1 1 0.234593 0.000000 - 13 C6 CT 0 0 0 1 1 0.294750 0.000000 - 14 H6 H1 0 0 0 1 1 0.034444 0.000000 - 15 C7 CT 0 0 0 1 1 0.090478 0.000000 - 16 H7 H1 0 0 0 1 1 0.091281 0.000000 - 17 O7 OH 0 0 0 1 1 -0.740663 0.000000 - 18 HO7 HO 0 0 0 1 1 0.425276 0.000000 - 19 C8 CT 0 0 0 1 1 0.648942 0.000000 - 202H8 H1 0 0 0 1 1 -0.110336 0.000000 - 213H8 H1 0 0 0 1 1 -0.110336 0.000000 - 22 O8 OH 0 0 0 1 1 -0.840923 0.000000 - 23 HO8 HO 0 0 0 1 1 0.462830 0.000000 - 24 OR OS 0 0 0 1 1 -0.557987 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 24 - 6 7 - 6 8 - 6 9 - 9 10 - 9 11 - 11 12 - 11 13 - 13 14 - 13 15 - 13 24 - 15 16 - 15 17 - 15 19 - 17 18 - 19 20 - 19 21 - 19 22 - 22 23 diff --git a/src/data/amber_q/lps_ec/KD2.frg b/src/data/amber_q/lps_ec/KD2.frg deleted file mode 100644 index 8c61822..0000000 --- a/src/data/amber_q/lps_ec/KD2.frg +++ /dev/null @@ -1,65 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 10:35:31 -# -$KD2 - 28 1 1 0 -KD2 - 1 C1 C 0 1 0 1 1 1.194884 0.000000 - 2 O11 O2 0 0 0 1 1 -1.006920 0.000000 - 3 O12 O2 0 0 0 1 1 -1.032685 0.000000 - 4 C2 AC 0 0 0 1 1 0.247898 0.000000 - 5 O2 OS 3 0 0 1 1 -0.169823 0.000000 - 6 C3 CT 0 0 0 1 1 -0.112596 0.000000 - 72H3 HC 0 0 0 1 1 0.029839 0.000000 - 83H3 HC 0 0 0 1 1 0.029839 0.000000 - 9 C4 CT 0 0 0 1 1 0.398654 0.000000 - 10 H4 H1 0 0 0 1 1 -0.021858 0.000000 - 11 O4 OH 0 0 0 1 1 -0.812111 0.000000 - 12 HO4 HO 0 0 0 1 1 0.469651 0.000000 - 13 C5 CT 0 0 0 1 1 0.444025 0.000000 - 14 H5 H1 0 0 0 1 1 -0.039673 0.000000 - 15 O5 OH 0 0 0 1 1 -0.806948 0.000000 - 16 HO5 HO 0 0 0 1 1 0.460309 0.000000 - 17 C6 CT 0 0 0 1 1 0.214383 0.000000 - 18 H6 H1 0 0 0 1 1 0.052915 0.000000 - 19 C7 CT 0 0 0 1 1 0.404323 0.000000 - 20 H7 H1 0 0 0 1 1 0.015334 0.000000 - 21 O7 OH 0 0 0 1 1 -0.891275 0.000000 - 22 HO7 HO 0 0 0 1 1 0.507523 0.000000 - 23 C8 CT 0 0 0 1 1 0.152401 0.000000 - 242H8 H1 0 0 0 1 1 0.030152 0.000000 - 253H8 H1 0 0 0 1 1 0.030152 0.000000 - 26 O8 OH 0 0 0 1 1 -0.701123 0.000000 - 27 HO8 HO 0 0 0 1 1 0.451598 0.000000 - 28 OR OS 0 0 0 1 1 -0.538866 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 28 - 6 7 - 6 8 - 6 9 - 9 10 - 9 11 - 9 13 - 11 12 - 13 14 - 13 15 - 13 17 - 15 16 - 17 18 - 17 19 - 17 28 - 19 20 - 19 21 - 19 23 - 21 22 - 23 24 - 23 25 - 23 26 - 26 27 diff --git a/src/data/amber_q/lps_ec/PO4.frg b/src/data/amber_q/lps_ec/PO4.frg deleted file mode 100644 index e364974..0000000 --- a/src/data/amber_q/lps_ec/PO4.frg +++ /dev/null @@ -1,18 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 09:21:31 -# -$PO4 - 5 1 1 0 -PO4 - 1 OP1 OS 3 0 0 1 1 -0.139474 0.000000 - 2 P P 0 0 0 1 1 0.938933 0.000000 - 3 OP2 O2 0 0 0 1 1 -0.933153 0.000000 - 4 OP3 O2 0 0 0 1 1 -0.933153 0.000000 - 5 OP4 O2 0 0 0 1 1 -0.933153 0.000000 - 1 2 - 2 3 - 2 4 - 2 5 diff --git a/src/data/amber_q/lps_ec/POC.frg b/src/data/amber_q/lps_ec/POC.frg deleted file mode 100644 index 71e9a5c..0000000 --- a/src/data/amber_q/lps_ec/POC.frg +++ /dev/null @@ -1,35 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude estimates -# 08/24/05 11:36:33 -# -$POC - 14 1 1 0 -POC - 1 C1 CT 3 0 0 1 1 -0.104211 0.000000 - 22H1 HC 0 0 0 1 1 0.010288 0.000000 - 33H1 HC 0 0 0 1 1 0.010288 0.000000 - 4 C2 CT 0 0 0 1 1 0.330088 0.000000 - 5 H2 H1 0 0 0 1 1 -0.000292 0.000000 - 6 O2 OS 0 0 0 1 1 -0.633243 0.000000 - 7 C3 CT 4 0 0 1 1 0.016752 0.000000 - 82H3 HC 0 0 0 1 1 0.001054 0.000000 - 93H3 HC 0 0 0 1 1 0.001054 0.000000 - 10 C4 C 0 1 0 1 1 0.782302 0.000000 - 11 O4 O 0 0 0 1 1 -0.540273 0.000000 - 12 C5 CT 5 0 0 1 1 -0.017987 0.000000 - 132H5 HC 0 0 0 1 1 0.072090 0.000000 - 143H5 HC 0 0 0 1 1 0.072090 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 7 - 6 10 - 7 8 - 7 9 - 10 11 - 10 12 - 12 13 - 12 14 diff --git a/src/data/amber_q/lps_ec/POH.frg b/src/data/amber_q/lps_ec/POH.frg deleted file mode 100644 index dbdd0f0..0000000 --- a/src/data/amber_q/lps_ec/POH.frg +++ /dev/null @@ -1,28 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 09:21:31 -# -$POH - 10 1 1 0 -POH - 1 C1 CT 3 0 0 1 1 0.341188 0.000000 - 22H1 HC 0 0 0 1 1 -0.101849 0.000000 - 33H1 HC 0 0 0 1 1 -0.101849 0.000000 - 4 C2 CT 0 0 0 1 1 0.432090 0.000000 - 5 H2 H1 0 0 0 1 1 0.030800 0.000000 - 6 O2 OH 0 0 0 1 1 -0.860879 0.000000 - 7 HO2 HO 0 0 0 1 1 0.450697 0.000000 - 8 C3 CT 4 0 0 1 1 -0.583445 0.000000 - 92H3 HC 0 0 0 1 1 0.196624 0.000000 - 103H3 HC 0 0 0 1 1 0.196624 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 8 - 6 7 - 8 9 - 8 10 diff --git a/src/data/amber_q/lps_ec/PT1.frg b/src/data/amber_q/lps_ec/PT1.frg deleted file mode 100644 index b2db1a7..0000000 --- a/src/data/amber_q/lps_ec/PT1.frg +++ /dev/null @@ -1,40 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 09:21:31 -# -$PT1 - 16 1 1 0 -PT1 - 1 C1 CT 3 0 0 1 1 0.195684 0.000000 - 22H1 HC 0 0 0 1 1 -0.062894 0.000000 - 33H1 HC 0 0 0 1 1 -0.062894 0.000000 - 4 C2 CT 0 0 0 1 1 0.011013 0.000000 - 52H2 HC 0 0 0 1 1 0.029913 0.000000 - 63H2 HC 0 0 0 1 1 0.029913 0.000000 - 7 C3 CT 0 0 0 1 1 -0.682627 0.000000 - 82H3 HC 0 0 0 1 1 0.218569 0.000000 - 93H3 HC 0 0 0 1 1 0.218569 0.000000 - 10 C4 CT 0 0 0 1 1 0.107450 0.000000 - 112H4 HC 0 0 0 1 1 0.035748 0.000000 - 123H4 HC 0 0 0 1 1 0.035748 0.000000 - 13 C5 CT 0 0 0 1 1 -0.030578 0.000000 - 142H5 HC 0 0 0 1 1 -0.014538 0.000000 - 153H5 HC 0 0 0 1 1 -0.014538 0.000000 - 164H5 HC 0 0 0 1 1 -0.014538 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 7 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 13 - 13 14 - 13 15 - 13 16 diff --git a/src/data/amber_q/lps_ec/PT2.frg b/src/data/amber_q/lps_ec/PT2.frg deleted file mode 100644 index f97d6c3..0000000 --- a/src/data/amber_q/lps_ec/PT2.frg +++ /dev/null @@ -1,38 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges determined from a three-stage RESP fit -# for the Rough LPS of e coli with counter ions -# 07/14/06 09:21:31 -# -$PT2 - 15 1 1 0 -PT2 - 1 C1 CT 3 0 0 1 1 -0.241902 0.000000 - 22H1 HC 0 0 0 1 1 0.025797 0.000000 - 33H1 HC 0 0 0 1 1 0.025797 0.000000 - 4 C2 CT 0 0 0 1 1 0.484331 0.000000 - 52H2 HC 0 0 0 1 1 -0.132786 0.000000 - 63H2 HC 0 0 0 1 1 -0.132786 0.000000 - 7 C3 CT 0 0 0 1 1 0.606360 0.000000 - 82H3 HC 0 0 0 1 1 -0.018041 0.000000 - 93H3 HC 0 0 0 1 1 -0.018041 0.000000 - 10 C4 CT 0 0 0 1 1 -0.077118 0.000000 - 112H4 HC 0 0 0 1 1 0.047634 0.000000 - 123H4 HC 0 0 0 1 1 0.047634 0.000000 - 13 C5 CT 4 0 0 1 1 -0.095495 0.000000 - 142H5 HC 0 0 0 1 1 0.012170 0.000000 - 153H5 HC 0 0 0 1 1 0.012170 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 4 6 - 4 7 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 13 - 13 14 - 13 15 diff --git a/src/data/amber_s/ACE.frg b/src/data/amber_s/ACE.frg deleted file mode 100644 index 631b118..0000000 --- a/src/data/amber_s/ACE.frg +++ /dev/null @@ -1,14 +0,0 @@ -$ACE - 6 1 1 0 -ACE - 12HH3 HC 0 0 0 1 1 0.112300 0.000000 - 2 CH3 CT 0 0 0 1 1 -0.366200 0.000000 - 33HH3 HC 0 0 0 1 1 0.112300 0.000000 - 44HH3 HC 0 0 0 1 1 0.112300 0.000000 - 5 C C 2 1 0 1 1 0.597200 0.000000 - 6 O O 0 0 0 1 1 -0.567900 0.000000 - 2 1 - 3 2 - 4 2 - 5 2 - 6 5 diff --git a/src/data/amber_s/ACE_N.sgm b/src/data/amber_s/ACE_N.sgm deleted file mode 100644 index 2b30a4b..0000000 --- a/src/data/amber_s/ACE_N.sgm +++ /dev/null @@ -1,47 +0,0 @@ -# -$ACE_N - 4.600000 - 6 5 7 3 0 0 1 1 - 0.000000 - 1 CH3 0 0 0 1 1 - CT -0.366200 0.000000 - 22HH3 0 0 0 1 1 - HC 0.112300 0.000000 - 33HH3 0 0 0 1 1 - HC 0.112300 0.000000 - 44HH3 0 0 0 1 1 - HC 0.112300 0.000000 - 5 C 2 1 0 1 1 - C 0.597200 0.000000 - 6 O 0 0 0 1 1 - O -0.567900 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 5 0 0 - 0.000000 0.00000E+00 - 5 5 6 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 2 1 5 0 0 - 0.000000 0.00000E+00 - 4 3 1 4 0 0 - 0.000000 0.00000E+00 - 5 3 1 5 0 0 - 0.000000 0.00000E+00 - 6 4 1 5 0 0 - 0.000000 0.00000E+00 - 7 1 5 6 0 0 - 0.000000 0.00000E+00 - 1 2 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 2 3 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 3 4 1 5 6 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ALA.frg b/src/data/amber_s/ALA.frg deleted file mode 100644 index effc66e..0000000 --- a/src/data/amber_s/ALA.frg +++ /dev/null @@ -1,16 +0,0 @@ -$ALA - 10 1 1 0 -ALA - 1 N N 1 1 0 1 1 -0.415700 0.000000 - 2 H H 0 0 0 1 1 0.271900 0.000000 - 3 CA CT 0 0 0 1 1 0.033700 0.000000 - 4 HA H1 0 0 0 1 1 0.082300 0.000000 - 5 CB CT 0 0 0 1 1 -0.182500 0.000000 - 62HB HC 0 0 0 1 1 0.060300 0.000000 - 73HB HC 0 0 0 1 1 0.060300 0.000000 - 84HB HC 0 0 0 1 1 0.060300 0.000000 - 9 C C 2 1 0 1 1 0.597300 0.000000 - 10 O O 0 0 0 1 1 -0.567900 0.000000 - 2 1 3 9 10 - 4 3 5 6 - 7 5 8 diff --git a/src/data/amber_s/ALA.sgm b/src/data/amber_s/ALA.sgm deleted file mode 100644 index 2a8abe7..0000000 --- a/src/data/amber_s/ALA.sgm +++ /dev/null @@ -1,102 +0,0 @@ -# -$ALA - 4.600000 - 10 9 14 15 0 1 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT 0.033700 0.000000 - 4 HA 0 0 0 1 1 - H1 0.082300 0.000000 - 5 CB 0 0 0 1 1 - CT -0.182500 0.000000 - 62HB 0 0 0 1 1 - HC 0.060300 0.000000 - 73HB 0 0 0 1 1 - HC 0.060300 0.000000 - 84HB 0 0 0 1 1 - HC 0.060300 0.000000 - 9 C 2 1 0 1 1 - C 0.597300 0.000000 - 10 O 0 0 0 1 1 - O -0.567900 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 9 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 9 10 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 9 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 6 4 3 9 0 0 - 0.000000 0.00000E+00 - 7 5 3 9 0 0 - 0.000000 0.00000E+00 - 8 3 5 6 0 0 - 0.000000 0.00000E+00 - 9 3 5 7 0 0 - 0.000000 0.00000E+00 - 10 3 5 8 0 0 - 0.000000 0.00000E+00 - 11 6 5 7 0 0 - 0.000000 0.00000E+00 - 12 6 5 8 0 0 - 0.000000 0.00000E+00 - 13 7 5 8 0 0 - 0.000000 0.00000E+00 - 14 3 9 10 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 4 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 3 5 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 3 9 0 0 - 0 0.000000 0.00000E+00 - 4 1 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 5 1 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 1 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 7 4 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 10 9 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 11 9 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 12 9 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 13 1 3 9 10 0 0 - 0 0.000000 0.00000E+00 - 14 4 3 9 10 0 0 - 0 0.000000 0.00000E+00 - 15 5 3 9 10 0 0 - 0 0.000000 0.00000E+00 - 1 5 3 9 1 0.152500 diff --git a/src/data/amber_s/ALA_C.frg b/src/data/amber_s/ALA_C.frg deleted file mode 100644 index 806401c..0000000 --- a/src/data/amber_s/ALA_C.frg +++ /dev/null @@ -1,24 +0,0 @@ -$ALA_C - 11 1 1 0 -ALA_C - 1 N N 1 1 0 1 1 -0.382100 0.000000 - 2 H H 0 0 0 1 1 0.268100 0.000000 - 3 CA CT 0 0 0 1 1 -0.174700 0.000000 - 4 HA H1 0 0 0 1 1 0.106700 0.000000 - 5 CB CT 0 0 0 1 1 -0.209300 0.000000 - 62HB HC 0 0 0 1 1 0.076400 0.000000 - 73HB HC 0 0 0 1 1 0.076400 0.000000 - 84HB HC 0 0 0 1 1 0.076400 0.000000 - 9 C C 0 1 0 1 1 0.773100 0.000000 - 10 O O2 0 0 0 1 1 -0.805500 0.000000 - 11 OXT O2 0 0 0 1 1 -0.805500 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 5 - 9 3 - 10 9 - 11 9 diff --git a/src/data/amber_s/ALA_C.sgm b/src/data/amber_s/ALA_C.sgm deleted file mode 100644 index 3cadd5d..0000000 --- a/src/data/amber_s/ALA_C.sgm +++ /dev/null @@ -1,117 +0,0 @@ -# -$ALA_C - 4.600000 - 11 10 16 18 1 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.382100 0.000000 - 2 H 0 0 0 1 1 - H 0.268100 0.000000 - 3 CA 0 0 0 1 1 - CT -0.174700 0.000000 - 4 HA 0 0 0 1 1 - H1 0.106700 0.000000 - 5 CB 0 0 0 1 1 - CT -0.209300 0.000000 - 62HB 0 0 0 1 1 - HC 0.076400 0.000000 - 73HB 0 0 0 1 1 - HC 0.076400 0.000000 - 84HB 0 0 0 1 1 - HC 0.076400 0.000000 - 9 C 0 1 0 1 1 - C 0.773100 0.000000 - 10 O 0 0 0 1 1 - O2 -0.805500 0.000000 - 11 OXT 0 0 0 1 1 - O2 -0.805500 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 9 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 9 10 0 0 - 0.000000 0.00000E+00 - 10 9 11 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 9 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 6 4 3 9 0 0 - 0.000000 0.00000E+00 - 7 5 3 9 0 0 - 0.000000 0.00000E+00 - 8 3 5 6 0 0 - 0.000000 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0 0 - 0 0.000000 0.00000E+00 - 18 5 3 9 11 0 0 - 0 0.000000 0.00000E+00 - 1 3 10 9 11 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ALA_N.frg b/src/data/amber_s/ALA_N.frg deleted file mode 100644 index 73ce033..0000000 --- a/src/data/amber_s/ALA_N.frg +++ /dev/null @@ -1,26 +0,0 @@ -$ALA_N - 12 1 1 0 -ALA_N - 1 N N3 0 0 0 1 1 0.141400 0.000000 - 22H H 0 0 0 1 1 0.199700 0.000000 - 33H H 0 0 0 1 1 0.199700 0.000000 - 44H H 0 0 0 1 1 0.199700 0.000000 - 5 CA CT 0 0 0 1 1 0.096200 0.000000 - 6 HA HP 0 0 0 1 1 0.088900 0.000000 - 7 CB CT 0 0 0 1 1 -0.059700 0.000000 - 82HB HC 0 0 0 1 1 0.030000 0.000000 - 93HB HC 0 0 0 1 1 0.030000 0.000000 - 104HB HC 0 0 0 1 1 0.030000 0.000000 - 11 C C 2 1 0 1 1 0.616300 0.000000 - 12 O O 0 0 0 1 1 -0.572200 0.000000 - 2 1 - 3 1 - 4 1 - 5 1 - 6 5 - 7 5 - 8 7 - 9 7 - 10 7 - 11 5 - 12 11 diff --git a/src/data/amber_s/ALA_N.sgm b/src/data/amber_s/ALA_N.sgm deleted file mode 100644 index 8520a3b..0000000 --- a/src/data/amber_s/ALA_N.sgm +++ /dev/null @@ -1,131 +0,0 @@ -# -$ALA_N - 4.600000 - 12 11 19 21 0 0 1 1 - 0.000000 - 1 N 0 0 0 1 1 - N3 0.141400 0.000000 - 22H 0 0 0 1 1 - H 0.199700 0.000000 - 33H 0 0 0 1 1 - H 0.199700 0.000000 - 44H 0 0 0 1 1 - H 0.199700 0.000000 - 5 CA 0 0 0 1 1 - CT 0.096200 0.000000 - 6 HA 0 0 0 1 1 - HP 0.088900 0.000000 - 7 CB 0 0 0 1 1 - CT -0.059700 0.000000 - 82HB 0 0 0 1 1 - HC 0.030000 0.000000 - 93HB 0 0 0 1 1 - HC 0.030000 0.000000 - 104HB 0 0 0 1 1 - HC 0.030000 0.000000 - 11 C 2 1 0 1 1 - C 0.616300 0.000000 - 12 O 0 0 0 1 1 - O -0.572200 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 5 0 0 - 0.000000 0.00000E+00 - 5 5 6 0 0 - 0.000000 0.00000E+00 - 6 5 7 0 0 - 0.000000 0.00000E+00 - 7 5 11 0 0 - 0.000000 0.00000E+00 - 8 7 8 0 0 - 0.000000 0.00000E+00 - 9 7 9 0 0 - 0.000000 0.00000E+00 - 10 7 10 0 0 - 0.000000 0.00000E+00 - 11 11 12 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 2 1 5 0 0 - 0.000000 0.00000E+00 - 4 3 1 4 0 0 - 0.000000 0.00000E+00 - 5 3 1 5 0 0 - 0.000000 0.00000E+00 - 6 4 1 5 0 0 - 0.000000 0.00000E+00 - 7 1 5 6 0 0 - 0.000000 0.00000E+00 - 8 1 5 7 0 0 - 0.000000 0.00000E+00 - 9 1 5 11 0 0 - 0.000000 0.00000E+00 - 10 6 5 7 0 0 - 0.000000 0.00000E+00 - 11 6 5 11 0 0 - 0.000000 0.00000E+00 - 12 7 5 11 0 0 - 0.000000 0.00000E+00 - 13 5 7 8 0 0 - 0.000000 0.00000E+00 - 14 5 7 9 0 0 - 0.000000 0.00000E+00 - 15 5 7 10 0 0 - 0.000000 0.00000E+00 - 16 8 7 9 0 0 - 0.000000 0.00000E+00 - 17 8 7 10 0 0 - 0.000000 0.00000E+00 - 18 9 7 10 0 0 - 0.000000 0.00000E+00 - 19 5 11 12 0 0 - 0.000000 0.00000E+00 - 1 2 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 5 11 0 0 - 0 0.000000 0.00000E+00 - 4 3 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 5 3 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 3 1 5 11 0 0 - 0 0.000000 0.00000E+00 - 7 4 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 1 5 11 0 0 - 0 0.000000 0.00000E+00 - 10 1 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 11 1 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 12 1 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 13 6 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 14 6 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 15 6 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 16 11 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 17 11 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 18 11 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 19 1 5 11 12 0 0 - 0 0.000000 0.00000E+00 - 20 6 5 11 12 0 0 - 0 0.000000 0.00000E+00 - 21 7 5 11 12 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ARG.frg b/src/data/amber_s/ARG.frg deleted file mode 100644 index 6b0c3cf..0000000 --- a/src/data/amber_s/ARG.frg +++ /dev/null @@ -1,50 +0,0 @@ -$ARG - 24 1 1 0 -ARG - 1 N N 1 1 0 1 1 -0.347900 0.000000 - 2 H H 0 0 0 1 1 0.274700 0.000000 - 3 CA CT 0 0 0 1 1 -0.263700 0.000000 - 4 HA H1 0 0 0 1 1 0.156000 0.000000 - 5 CB CT 0 0 0 1 1 -0.000700 0.000000 - 62HB HC 0 0 0 1 1 0.032700 0.000000 - 73HB HC 0 0 0 1 1 0.032700 0.000000 - 8 CG CT 0 0 0 1 1 0.039000 0.000000 - 92HG HC 0 0 0 1 1 0.028500 0.000000 - 103HG HC 0 0 0 1 1 0.028500 0.000000 - 11 CD CT 0 0 0 1 1 0.048600 0.000000 - 122HD H1 0 0 0 1 1 0.068700 0.000000 - 133HD H1 0 0 0 1 1 0.068700 0.000000 - 14 NE N2 0 1 0 1 1 -0.529500 0.000000 - 15 HE H 0 0 0 1 1 0.345600 0.000000 - 16 CZ CA 0 1 0 1 1 0.807600 0.000000 - 17 NH1 N2 0 1 0 1 1 -0.862700 0.000000 - 182HH1 H 0 0 0 1 1 0.447800 0.000000 - 193HH1 H 0 0 0 1 1 0.447800 0.000000 - 20 NH2 N2 0 1 0 1 1 -0.862700 0.000000 - 212HH2 H 0 0 0 1 1 0.447800 0.000000 - 223HH2 H 0 0 0 1 1 0.447800 0.000000 - 23 C C 2 1 0 1 1 0.734100 0.000000 - 24 O O 0 0 0 1 1 -0.589400 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 5 - 9 8 - 10 8 - 11 8 - 12 11 - 13 11 - 14 11 - 15 14 - 16 14 - 17 16 - 18 17 - 19 17 - 20 16 - 21 20 - 22 20 - 23 3 - 24 23 diff --git a/src/data/amber_s/ARG.sgm b/src/data/amber_s/ARG.sgm deleted file mode 100644 index e6c0b61..0000000 --- a/src/data/amber_s/ARG.sgm +++ /dev/null @@ -1,291 +0,0 @@ -# -$ARG - 4.600000 - 24 23 38 51 4 6 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.347900 0.000000 - 2 H 0 0 0 1 1 - H 0.274700 0.000000 - 3 CA 0 0 0 1 1 - CT -0.263700 0.000000 - 4 HA 0 0 0 1 1 - H1 0.156000 0.000000 - 5 CB 0 0 0 1 1 - CT -0.000700 0.000000 - 62HB 0 0 0 1 1 - HC 0.032700 0.000000 - 73HB 0 0 0 1 1 - HC 0.032700 0.000000 - 8 CG 0 0 0 1 1 - CT 0.039000 0.000000 - 92HG 0 0 0 1 1 - HC 0.028500 0.000000 - 103HG 0 0 0 1 1 - HC 0.028500 0.000000 - 11 CD 0 0 0 1 1 - CT 0.048600 0.000000 - 122HD 0 0 0 1 1 - H1 0.068700 0.000000 - 133HD 0 0 0 1 1 - H1 0.068700 0.000000 - 14 NE 0 1 0 1 1 - N2 -0.529500 0.000000 - 15 HE 0 0 0 1 1 - H 0.345600 0.000000 - 16 CZ 0 1 0 1 1 - CA 0.807600 0.000000 - 17 NH1 0 1 0 1 1 - N2 -0.862700 0.000000 - 182HH1 0 0 0 1 1 - H 0.447800 0.000000 - 193HH1 0 0 0 1 1 - H 0.447800 0.000000 - 20 NH2 0 1 0 1 1 - N2 -0.862700 0.000000 - 212HH2 0 0 0 1 1 - H 0.447800 0.000000 - 223HH2 0 0 0 1 1 - H 0.447800 0.000000 - 23 C 2 1 0 1 1 - C 0.734100 0.000000 - 24 O 0 0 0 1 1 - O -0.589400 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 23 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 8 10 0 0 - 0.000000 0.00000E+00 - 11 8 11 0 0 - 0.000000 0.00000E+00 - 12 11 12 0 0 - 0.000000 0.00000E+00 - 13 11 13 0 0 - 0.000000 0.00000E+00 - 14 11 14 0 0 - 0.000000 0.00000E+00 - 15 14 15 0 0 - 0.000000 0.00000E+00 - 16 14 16 0 0 - 0.000000 0.00000E+00 - 17 16 17 0 0 - 0.000000 0.00000E+00 - 18 16 20 0 0 - 0.000000 0.00000E+00 - 19 17 18 0 0 - 0.000000 0.00000E+00 - 20 17 19 0 0 - 0.000000 0.00000E+00 - 21 20 21 0 0 - 0.000000 0.00000E+00 - 22 20 22 0 0 - 0.000000 0.00000E+00 - 23 23 24 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 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5 17 16 14 11 0.133000 2.094395 0.000000 - 6 20 16 14 11 0.133000 2.094395 3.141593 diff --git a/src/data/amber_s/ARG_C.frg b/src/data/amber_s/ARG_C.frg deleted file mode 100644 index fb16170..0000000 --- a/src/data/amber_s/ARG_C.frg +++ /dev/null @@ -1,38 +0,0 @@ -$ARG_C - 25 1 1 0 -ARG_C - 1 N N 1 1 0 1 1 -0.348100 0.000000 - 2 H H 0 0 0 1 1 0.276400 0.000000 - 3 CA CT 0 0 0 1 1 -0.306800 0.000000 - 4 HA H1 0 0 0 1 1 0.144700 0.000000 - 5 CB CT 0 0 0 1 1 -0.037400 0.000000 - 62HB HC 0 0 0 1 1 0.037100 0.000000 - 73HB HC 0 0 0 1 1 0.037100 0.000000 - 8 CG CT 0 0 0 1 1 0.074400 0.000000 - 92HG HC 0 0 0 1 1 0.018500 0.000000 - 103HG HC 0 0 0 1 1 0.018500 0.000000 - 11 CD CT 0 0 0 1 1 0.111400 0.000000 - 122HD H1 0 0 0 1 1 0.046800 0.000000 - 133HD H1 0 0 0 1 1 0.046800 0.000000 - 14 NE N2 0 1 0 1 1 -0.556400 0.000000 - 15 HE H 0 0 0 1 1 0.347900 0.000000 - 16 CZ CA 0 1 0 1 1 0.836800 0.000000 - 17 NH1 N2 0 1 0 1 1 -0.873700 0.000000 - 182HH1 H 0 0 0 1 1 0.449300 0.000000 - 193HH1 H 0 0 0 1 1 0.449300 0.000000 - 20 NH2 N2 0 1 0 1 1 -0.873700 0.000000 - 212HH2 H 0 0 0 1 1 0.449300 0.000000 - 223HH2 H 0 0 0 1 1 0.449300 0.000000 - 23 C C 0 1 0 1 1 0.855700 0.000000 - 24 O O2 0 0 0 1 1 -0.826600 0.000000 - 25 OXT O2 0 0 0 1 1 -0.826600 0.000000 - 2 1 3 23 24 - 23 25 - 4 3 5 8 11 14 16 17 - 16 20 - 6 5 7 - 9 8 10 - 12 11 13 - 14 15 - 18 17 19 - 21 20 22 diff --git a/src/data/amber_s/ARG_C.sgm b/src/data/amber_s/ARG_C.sgm deleted file mode 100644 index 2f838bd..0000000 --- a/src/data/amber_s/ARG_C.sgm +++ /dev/null @@ -1,301 +0,0 @@ -# -$ARG_C - 4.600000 - 25 24 40 54 5 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.348100 0.000000 - 2 H 0 0 0 1 1 - H 0.276400 0.000000 - 3 CA 0 0 0 1 1 - CT -0.306800 0.000000 - 4 HA 0 0 0 1 1 - H1 0.144700 0.000000 - 5 CB 0 0 0 1 1 - CT -0.037400 0.000000 - 62HB 0 0 0 1 1 - HC 0.037100 0.000000 - 73HB 0 0 0 1 1 - HC 0.037100 0.000000 - 8 CG 0 0 0 1 1 - CT 0.074400 0.000000 - 92HG 0 0 0 1 1 - HC 0.018500 0.000000 - 103HG 0 0 0 1 1 - HC 0.018500 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15 13 - 16 13 - 17 16 - 18 16 - 19 18 - 20 19 - 21 19 - 22 18 - 23 22 - 24 22 - 25 5 - 26 25 diff --git a/src/data/amber_s/ARG_N.sgm b/src/data/amber_s/ARG_N.sgm deleted file mode 100644 index 27ba568..0000000 --- a/src/data/amber_s/ARG_N.sgm +++ /dev/null @@ -1,315 +0,0 @@ -# -$ARG_N - 4.600000 - 26 25 43 57 4 0 1 1 - 0.000000 - 1 N 0 0 0 1 1 - N3 0.130500 0.000000 - 22H 0 0 0 1 1 - H 0.208300 0.000000 - 33H 0 0 0 1 1 - H 0.208300 0.000000 - 44H 0 0 0 1 1 - H 0.208300 0.000000 - 5 CA 0 0 0 1 1 - CT -0.022300 0.000000 - 6 HA 0 0 0 1 1 - HP 0.124200 0.000000 - 7 CB 0 0 0 1 1 - CT 0.011800 0.000000 - 82HB 0 0 0 1 1 - HC 0.022600 0.000000 - 93HB 0 0 0 1 1 - HC 0.022600 0.000000 - 10 CG 0 0 0 1 1 - CT 0.023600 0.000000 - 112HG 0 0 0 1 1 - HC 0.030900 0.000000 - 123HG 0 0 0 1 1 - HC 0.030900 0.000000 - 13 CD 0 0 0 1 1 - CT 0.093500 0.000000 - 142HD 0 0 0 1 1 - H1 0.052700 0.000000 - 153HD 0 0 0 1 1 - H1 0.052700 0.000000 - 16 NE 0 1 0 1 1 - N2 -0.565000 0.000000 - 17 HE 0 0 0 1 1 - H 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-$ASN_N - 16 1 1 0 -ASN_N - 1 N N3 0 0 0 1 1 0.180100 0.000000 - 22H H 0 0 0 1 1 0.192100 0.000000 - 33H H 0 0 0 1 1 0.192100 0.000000 - 44H H 0 0 0 1 1 0.192100 0.000000 - 5 CA CT 0 0 0 1 1 0.036800 0.000000 - 6 HA HP 0 0 0 1 1 0.123100 0.000000 - 7 CB CT 0 0 0 1 1 -0.028300 0.000000 - 82HB HC 0 0 0 1 1 0.051500 0.000000 - 93HB HC 0 0 0 1 1 0.051500 0.000000 - 10 CG C 0 1 0 1 1 0.583300 0.000000 - 11 OD1 O 0 0 0 1 1 -0.574400 0.000000 - 12 ND2 N 0 1 0 1 1 -0.863400 0.000000 - 132HD2 H 0 0 0 1 1 0.409700 0.000000 - 143HD2 H 0 0 0 1 1 0.409700 0.000000 - 15 C C 2 1 0 1 1 0.616300 0.000000 - 16 O O 0 0 0 1 1 -0.572200 0.000000 - 2 1 - 3 1 - 4 1 - 5 1 - 6 5 - 7 5 - 8 7 - 9 7 - 10 7 - 11 10 - 12 10 - 13 12 - 14 12 - 15 5 - 16 15 diff --git a/src/data/amber_s/ASN_N.sgm b/src/data/amber_s/ASN_N.sgm deleted file mode 100644 index 2a395be..0000000 --- a/src/data/amber_s/ASN_N.sgm +++ /dev/null @@ -1,183 +0,0 @@ -# -$ASN_N - 4.600000 - 16 15 25 31 2 0 1 1 - 0.000000 - 1 N 0 0 0 1 1 - N3 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-0.012200 0.000000 - 8 CG C 0 1 0 1 1 0.799400 0.000000 - 9 OD1 O2 0 0 0 1 1 -0.801400 0.000000 - 10 OD2 O2 0 0 0 1 1 -0.801400 0.000000 - 11 C C 2 1 0 1 1 0.536600 0.000000 - 12 O O 0 0 0 1 1 -0.581900 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 5 - 9 8 - 10 8 - 11 3 - 12 11 diff --git a/src/data/amber_s/ASP.sgm b/src/data/amber_s/ASP.sgm deleted file mode 100644 index 0aeb6a4..0000000 --- a/src/data/amber_s/ASP.sgm +++ /dev/null @@ -1,130 +0,0 @@ -# -$ASP - 4.600000 - 12 11 17 21 1 1 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.516300 0.000000 - 2 H 0 0 0 1 1 - H 0.293600 0.000000 - 3 CA 0 0 0 1 1 - CT 0.038100 0.000000 - 4 HA 0 0 0 1 1 - H1 0.088000 0.000000 - 5 CB 0 0 0 1 1 - CT -0.030300 0.000000 - 62HB 0 0 0 1 1 - HC -0.012200 0.000000 - 73HB 0 0 0 1 1 - HC -0.012200 0.000000 - 8 CG 0 1 0 1 1 - C 0.799400 0.000000 - 9 OD1 0 0 0 1 1 - O2 -0.801400 0.000000 - 10 OD2 0 0 0 1 1 - O2 -0.801400 0.000000 - 11 C 2 1 0 1 1 - C 0.536600 0.000000 - 12 O 0 0 0 1 1 - O -0.581900 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 11 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 8 10 0 0 - 0.000000 0.00000E+00 - 11 11 12 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 11 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 6 4 3 11 0 0 - 0.000000 0.00000E+00 - 7 5 3 11 0 0 - 0.000000 0.00000E+00 - 8 3 5 6 0 0 - 0.000000 0.00000E+00 - 9 3 5 7 0 0 - 0.000000 0.00000E+00 - 10 3 5 8 0 0 - 0.000000 0.00000E+00 - 11 6 5 7 0 0 - 0.000000 0.00000E+00 - 12 6 5 8 0 0 - 0.000000 0.00000E+00 - 13 7 5 8 0 0 - 0.000000 0.00000E+00 - 14 5 8 9 0 0 - 0.000000 0.00000E+00 - 15 5 8 10 0 0 - 0.000000 0.00000E+00 - 16 9 8 10 0 0 - 0.000000 0.00000E+00 - 17 3 11 12 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 4 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 3 5 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 3 11 0 0 - 0 0.000000 0.00000E+00 - 4 1 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 5 1 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 1 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 7 4 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 10 11 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 11 11 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 12 11 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 13 1 3 11 12 0 0 - 0 0.000000 0.00000E+00 - 14 4 3 11 12 0 0 - 0 0.000000 0.00000E+00 - 15 5 3 11 12 0 0 - 0 0.000000 0.00000E+00 - 16 3 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 17 3 5 8 10 0 0 - 0 0.000000 0.00000E+00 - 18 6 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 19 6 5 8 10 0 0 - 0 0.000000 0.00000E+00 - 20 7 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 21 7 5 8 10 0 0 - 0 0.000000 0.00000E+00 - 1 5 9 8 10 0 0 - 0 0.000000 0.00000E+00 - 1 8 5 3 1 0.152500 diff --git a/src/data/amber_s/ASP_C.frg b/src/data/amber_s/ASP_C.frg deleted file mode 100644 index 12c6496..0000000 --- a/src/data/amber_s/ASP_C.frg +++ /dev/null @@ -1,28 +0,0 @@ -$ASP_C - 13 1 1 0 -ASP_C - 1 N N 1 1 0 1 1 -0.519200 0.000000 - 2 H H 0 0 0 1 1 0.305500 0.000000 - 3 CA CT 0 0 0 1 1 -0.181700 0.000000 - 4 HA H1 0 0 0 1 1 0.104600 0.000000 - 5 CB CT 0 0 0 1 1 -0.067700 0.000000 - 62HB HC 0 0 0 1 1 -0.021200 0.000000 - 73HB HC 0 0 0 1 1 -0.021200 0.000000 - 8 CG C 0 1 0 1 1 0.885100 0.000000 - 9 OD1 O2 0 0 0 1 1 -0.816200 0.000000 - 10 OD2 O2 0 0 0 1 1 -0.816200 0.000000 - 11 C C 0 1 0 1 1 0.725600 0.000000 - 12 O O2 0 0 0 1 1 -0.788700 0.000000 - 13 OXT O2 0 0 0 1 1 -0.788700 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 5 - 9 8 - 10 8 - 11 3 - 12 11 - 13 11 diff --git a/src/data/amber_s/ASP_C.sgm b/src/data/amber_s/ASP_C.sgm deleted file mode 100644 index b70d2e7..0000000 --- a/src/data/amber_s/ASP_C.sgm +++ /dev/null @@ -1,145 +0,0 @@ -# -$ASP_C - 4.600000 - 13 12 19 24 2 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.519200 0.000000 - 2 H 0 0 0 1 1 - H 0.305500 0.000000 - 3 CA 0 0 0 1 1 - CT -0.181700 0.000000 - 4 HA 0 0 0 1 1 - H1 0.104600 0.000000 - 5 CB 0 0 0 1 1 - CT -0.067700 0.000000 - 62HB 0 0 0 1 1 - HC -0.021200 0.000000 - 73HB 0 0 0 1 1 - HC -0.021200 0.000000 - 8 CG 0 1 0 1 1 - C 0.885100 0.000000 - 9 OD1 0 0 0 1 1 - O2 -0.816200 0.000000 - 10 OD2 0 0 0 1 1 - O2 -0.816200 0.000000 - 11 C 0 1 0 1 1 - C 0.725600 0.000000 - 12 O 0 0 0 1 1 - O2 -0.788700 0.000000 - 13 OXT 0 0 0 1 1 - O2 -0.788700 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 11 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 8 10 0 0 - 0.000000 0.00000E+00 - 11 11 12 0 0 - 0.000000 0.00000E+00 - 12 11 13 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 11 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 6 4 3 11 0 0 - 0.000000 0.00000E+00 - 7 5 3 11 0 0 - 0.000000 0.00000E+00 - 8 3 5 6 0 0 - 0.000000 0.00000E+00 - 9 3 5 7 0 0 - 0.000000 0.00000E+00 - 10 3 5 8 0 0 - 0.000000 0.00000E+00 - 11 6 5 7 0 0 - 0.000000 0.00000E+00 - 12 6 5 8 0 0 - 0.000000 0.00000E+00 - 13 7 5 8 0 0 - 0.000000 0.00000E+00 - 14 5 8 9 0 0 - 0.000000 0.00000E+00 - 15 5 8 10 0 0 - 0.000000 0.00000E+00 - 16 9 8 10 0 0 - 0.000000 0.00000E+00 - 17 3 11 12 0 0 - 0.000000 0.00000E+00 - 18 3 11 13 0 0 - 0.000000 0.00000E+00 - 19 12 11 13 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 4 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 3 5 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 3 11 0 0 - 0 0.000000 0.00000E+00 - 4 1 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 5 1 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 1 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 7 4 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 10 11 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 11 11 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 12 11 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 13 4 3 11 13 0 0 - 0 0.000000 0.00000E+00 - 14 1 3 11 13 0 0 - 0 0.000000 0.00000E+00 - 15 1 3 11 12 0 0 - 0 0.000000 0.00000E+00 - 16 4 3 11 12 0 0 - 0 0.000000 0.00000E+00 - 17 5 3 11 12 0 0 - 0 0.000000 0.00000E+00 - 18 5 3 11 13 0 0 - 0 0.000000 0.00000E+00 - 19 3 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 20 3 5 8 10 0 0 - 0 0.000000 0.00000E+00 - 21 6 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 22 6 5 8 10 0 0 - 0 0.000000 0.00000E+00 - 23 7 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 24 7 5 8 10 0 0 - 0 0.000000 0.00000E+00 - 1 5 9 8 10 0 0 - 0 0.000000 0.00000E+00 - 2 3 12 11 13 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ASP_N.frg b/src/data/amber_s/ASP_N.frg deleted file mode 100644 index 35873d5..0000000 --- a/src/data/amber_s/ASP_N.frg +++ /dev/null @@ -1,30 +0,0 @@ -$ASP_N - 14 1 1 0 -ASP_N - 1 N N3 0 0 0 1 1 0.078200 0.000000 - 22H H 0 0 0 1 1 0.220000 0.000000 - 33H H 0 0 0 1 1 0.220000 0.000000 - 44H H 0 0 0 1 1 0.220000 0.000000 - 5 CA CT 0 0 0 1 1 0.029200 0.000000 - 6 HA HP 0 0 0 1 1 0.114100 0.000000 - 7 CB CT 0 0 0 1 1 -0.023500 0.000000 - 82HB HC 0 0 0 1 1 -0.016900 0.000000 - 93HB HC 0 0 0 1 1 -0.016900 0.000000 - 10 CG C 0 1 0 1 1 0.819400 0.000000 - 11 OD1 O2 0 0 0 1 1 -0.808400 0.000000 - 12 OD2 O2 0 0 0 1 1 -0.808400 0.000000 - 13 C C 2 1 0 1 1 0.562100 0.000000 - 14 O O 0 0 0 1 1 -0.588900 0.000000 - 2 1 - 3 1 - 4 1 - 5 1 - 6 5 - 7 5 - 8 7 - 9 7 - 10 7 - 11 10 - 12 10 - 13 5 - 14 13 diff --git a/src/data/amber_s/ASP_N.sgm b/src/data/amber_s/ASP_N.sgm deleted file mode 100644 index 08ee792..0000000 --- a/src/data/amber_s/ASP_N.sgm +++ /dev/null @@ -1,159 +0,0 @@ -# -$ASP_N - 4.600000 - 14 13 22 27 1 0 1 1 - 0.000000 - 1 N 0 0 0 1 1 - N3 0.078200 0.000000 - 22H 0 0 0 1 1 - H 0.220000 0.000000 - 33H 0 0 0 1 1 - H 0.220000 0.000000 - 44H 0 0 0 1 1 - H 0.220000 0.000000 - 5 CA 0 0 0 1 1 - CT 0.029200 0.000000 - 6 HA 0 0 0 1 1 - HP 0.114100 0.000000 - 7 CB 0 0 0 1 1 - CT -0.023500 0.000000 - 82HB 0 0 0 1 1 - HC -0.016900 0.000000 - 93HB 0 0 0 1 1 - HC -0.016900 0.000000 - 10 CG 0 1 0 1 1 - C 0.819400 0.000000 - 11 OD1 0 0 0 1 1 - O2 -0.808400 0.000000 - 12 OD2 0 0 0 1 1 - O2 -0.808400 0.000000 - 13 C 2 1 0 1 1 - C 0.562100 0.000000 - 14 O 0 0 0 1 1 - O -0.588900 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 5 0 0 - 0.000000 0.00000E+00 - 5 5 6 0 0 - 0.000000 0.00000E+00 - 6 5 7 0 0 - 0.000000 0.00000E+00 - 7 5 13 0 0 - 0.000000 0.00000E+00 - 8 7 8 0 0 - 0.000000 0.00000E+00 - 9 7 9 0 0 - 0.000000 0.00000E+00 - 10 7 10 0 0 - 0.000000 0.00000E+00 - 11 10 11 0 0 - 0.000000 0.00000E+00 - 12 10 12 0 0 - 0.000000 0.00000E+00 - 13 13 14 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 2 1 5 0 0 - 0.000000 0.00000E+00 - 4 3 1 4 0 0 - 0.000000 0.00000E+00 - 5 3 1 5 0 0 - 0.000000 0.00000E+00 - 6 4 1 5 0 0 - 0.000000 0.00000E+00 - 7 1 5 6 0 0 - 0.000000 0.00000E+00 - 8 1 5 7 0 0 - 0.000000 0.00000E+00 - 9 1 5 13 0 0 - 0.000000 0.00000E+00 - 10 6 5 7 0 0 - 0.000000 0.00000E+00 - 11 6 5 13 0 0 - 0.000000 0.00000E+00 - 12 7 5 13 0 0 - 0.000000 0.00000E+00 - 13 5 7 8 0 0 - 0.000000 0.00000E+00 - 14 5 7 9 0 0 - 0.000000 0.00000E+00 - 15 5 7 10 0 0 - 0.000000 0.00000E+00 - 16 8 7 9 0 0 - 0.000000 0.00000E+00 - 17 8 7 10 0 0 - 0.000000 0.00000E+00 - 18 9 7 10 0 0 - 0.000000 0.00000E+00 - 19 7 10 11 0 0 - 0.000000 0.00000E+00 - 20 7 10 12 0 0 - 0.000000 0.00000E+00 - 21 11 10 12 0 0 - 0.000000 0.00000E+00 - 22 5 13 14 0 0 - 0.000000 0.00000E+00 - 1 2 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 5 13 0 0 - 0 0.000000 0.00000E+00 - 4 3 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 5 3 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 3 1 5 13 0 0 - 0 0.000000 0.00000E+00 - 7 4 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 1 5 13 0 0 - 0 0.000000 0.00000E+00 - 10 1 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 11 1 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 12 1 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 13 6 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 14 6 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 15 6 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 16 13 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 17 13 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 18 13 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 19 1 5 13 14 0 0 - 0 0.000000 0.00000E+00 - 20 6 5 13 14 0 0 - 0 0.000000 0.00000E+00 - 21 7 5 13 14 0 0 - 0 0.000000 0.00000E+00 - 22 5 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 23 5 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 24 8 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 25 8 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 26 9 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 27 9 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 1 7 11 10 12 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYM.frg b/src/data/amber_s/CYM.frg deleted file mode 100644 index 8d10a1d..0000000 --- a/src/data/amber_s/CYM.frg +++ /dev/null @@ -1,22 +0,0 @@ -$CYM - 10 1 1 0 -CYM - 1 N N 1 1 0 1 1 -0.463000 0.000000 - 2 H H 0 0 0 1 1 0.252000 0.000000 - 3 CA CT 0 0 0 1 1 0.035000 0.000000 - 4 HA H1 0 0 0 1 1 0.048000 0.000000 - 5 CB CT 0 0 0 1 1 -0.736000 0.000000 - 63HB H1 0 0 0 1 1 0.244000 0.000000 - 72HB H1 0 0 0 1 1 0.244000 0.000000 - 8 SG SH 0 0 0 1 1 -0.736000 0.000000 - 9 C C 2 1 0 1 1 0.616000 0.000000 - 10 O O 0 0 0 1 1 -0.504000 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 5 - 9 3 - 10 9 diff --git a/src/data/amber_s/CYS.frg b/src/data/amber_s/CYS.frg deleted file mode 100644 index 9095332..0000000 --- a/src/data/amber_s/CYS.frg +++ /dev/null @@ -1,24 +0,0 @@ -$CYS - 11 1 1 0 -CYS - 1 N N 1 1 0 1 1 -0.415700 0.000000 - 2 H H 0 0 0 1 1 0.271900 0.000000 - 3 CA CT 0 0 0 1 1 0.021300 0.000000 - 4 HA H1 0 0 0 1 1 0.112400 0.000000 - 5 CB CT 0 0 0 1 1 -0.123100 0.000000 - 62HB H1 0 0 0 1 1 0.111200 0.000000 - 73HB H1 0 0 0 1 1 0.111200 0.000000 - 8 SG SH 0 0 0 1 1 -0.311900 0.000000 - 9 HG HS 0 0 0 1 1 0.193300 0.000000 - 10 C C 2 1 0 1 1 0.597300 0.000000 - 11 O O 0 0 0 1 1 -0.567900 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 5 - 9 8 - 10 3 - 11 10 diff --git a/src/data/amber_s/CYS.sgm b/src/data/amber_s/CYS.sgm deleted file mode 100644 index 997e427..0000000 --- a/src/data/amber_s/CYS.sgm +++ /dev/null @@ -1,115 +0,0 @@ -# -$CYS - 4.600000 - 11 10 15 18 0 2 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT 0.021300 0.000000 - 4 HA 0 0 0 1 1 - H1 0.112400 0.000000 - 5 CB 0 0 0 1 1 - CT -0.123100 0.000000 - 62HB 0 0 0 1 1 - H1 0.111200 0.000000 - 73HB 0 0 0 1 1 - H1 0.111200 0.000000 - 8 SG 0 0 0 1 1 - SH -0.311900 0.000000 - 9 HG 0 0 0 1 1 - HS 0.193300 0.000000 - 10 C 2 1 0 1 1 - C 0.597300 0.000000 - 11 O 0 0 0 1 1 - O -0.567900 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 10 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 10 11 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 10 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 6 4 3 10 0 0 - 0.000000 0.00000E+00 - 7 5 3 10 0 0 - 0.000000 0.00000E+00 - 8 3 5 6 0 0 - 0.000000 0.00000E+00 - 9 3 5 7 0 0 - 0.000000 0.00000E+00 - 10 3 5 8 0 0 - 0.000000 0.00000E+00 - 11 6 5 7 0 0 - 0.000000 0.00000E+00 - 12 6 5 8 0 0 - 0.000000 0.00000E+00 - 13 7 5 8 0 0 - 0.000000 0.00000E+00 - 14 5 8 9 0 0 - 0.000000 0.00000E+00 - 15 3 10 11 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 4 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 3 5 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 3 10 0 0 - 0 0.000000 0.00000E+00 - 4 1 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 5 1 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 1 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 7 4 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 10 10 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 11 10 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 12 10 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 13 1 3 10 11 0 0 - 0 0.000000 0.00000E+00 - 14 4 3 10 11 0 0 - 0 0.000000 0.00000E+00 - 15 5 3 10 11 0 0 - 0 0.000000 0.00000E+00 - 16 3 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 17 6 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 18 7 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 1 5 3 10 1 0.152500 - 2 8 5 3 1 0.181000 diff --git a/src/data/amber_s/CYS_C.frg b/src/data/amber_s/CYS_C.frg deleted file mode 100644 index 4dca8a4..0000000 --- a/src/data/amber_s/CYS_C.frg +++ /dev/null @@ -1,19 +0,0 @@ -$CYS_C - 12 1 1 0 -CYS_C - 1 N N 1 1 0 1 1 -0.382100 0.000000 - 2 H H 0 0 0 1 1 0.268100 0.000000 - 3 CA CT 0 0 0 1 1 -0.163500 0.000000 - 4 HA H1 0 0 0 1 1 0.139600 0.000000 - 5 CB CT 0 0 0 1 1 -0.199600 0.000000 - 62HB H1 0 0 0 1 1 0.143700 0.000000 - 73HB H1 0 0 0 1 1 0.143700 0.000000 - 8 SG SH 0 0 0 1 1 -0.310200 0.000000 - 9 HSG HS 0 0 0 1 1 0.206800 0.000000 - 10 C C 0 1 0 1 1 0.749700 0.000000 - 11 O O2 0 0 0 1 1 -0.798100 0.000000 - 12 OXT O2 0 0 0 1 1 -0.798100 0.000000 - 2 1 3 10 11 - 10 12 - 4 3 5 8 9 - 6 5 7 diff --git a/src/data/amber_s/CYS_C.sgm b/src/data/amber_s/CYS_C.sgm deleted file mode 100644 index a10e650..0000000 --- a/src/data/amber_s/CYS_C.sgm +++ /dev/null @@ -1,129 +0,0 @@ -# -$CYS_C - 4.600000 - 12 11 17 21 1 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.382100 0.000000 - 2 H 0 0 0 1 1 - H 0.268100 0.000000 - 3 CA 0 0 0 1 1 - CT -0.163500 0.000000 - 4 HA 0 0 0 1 1 - H1 0.139600 0.000000 - 5 CB 0 0 0 1 1 - CT -0.199600 0.000000 - 62HB 0 0 0 1 1 - H1 0.143700 0.000000 - 73HB 0 0 0 1 1 - H1 0.143700 0.000000 - 8 SG 0 0 0 1 1 - SH -0.310200 0.000000 - 9 HG 0 0 0 1 1 - HS 0.206800 0.000000 - 10 C 0 1 0 1 1 - C 0.749700 0.000000 - 11 O 0 0 0 1 1 - O2 -0.798100 0.000000 - 12 OXT 0 0 0 1 1 - O2 -0.798100 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 10 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 10 11 0 0 - 0.000000 0.00000E+00 - 11 10 12 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 10 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 6 4 3 10 0 0 - 0.000000 0.00000E+00 - 7 5 3 10 0 0 - 0.000000 0.00000E+00 - 8 3 5 6 0 0 - 0.000000 0.00000E+00 - 9 3 5 7 0 0 - 0.000000 0.00000E+00 - 10 3 5 8 0 0 - 0.000000 0.00000E+00 - 11 6 5 7 0 0 - 0.000000 0.00000E+00 - 12 6 5 8 0 0 - 0.000000 0.00000E+00 - 13 7 5 8 0 0 - 0.000000 0.00000E+00 - 14 5 8 9 0 0 - 0.000000 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0.000000 0.00000E+00 - 1 3 11 10 12 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYS_N.frg b/src/data/amber_s/CYS_N.frg deleted file mode 100644 index a61136c..0000000 --- a/src/data/amber_s/CYS_N.frg +++ /dev/null @@ -1,28 +0,0 @@ -$CYS_N - 13 1 1 0 -CYS_N - 1 N N3 0 0 0 1 1 0.132500 0.000000 - 22H H 0 0 0 1 1 0.202300 0.000000 - 33H H 0 0 0 1 1 0.202300 0.000000 - 44H H 0 0 0 1 1 0.202300 0.000000 - 5 CA CT 0 0 0 1 1 0.092700 0.000000 - 6 HA HP 0 0 0 1 1 0.141100 0.000000 - 7 CB CT 0 0 0 1 1 -0.119500 0.000000 - 82HB H1 0 0 0 1 1 0.118800 0.000000 - 93HB H1 0 0 0 1 1 0.118800 0.000000 - 10 SG SH 0 0 0 1 1 -0.329800 0.000000 - 11 HSG HS 0 0 0 1 1 0.197500 0.000000 - 12 C C 2 1 0 1 1 0.612300 0.000000 - 13 O O 0 0 0 1 1 -0.571300 0.000000 - 2 1 - 3 1 - 4 1 - 5 1 - 6 5 - 7 5 - 8 7 - 9 7 - 10 7 - 11 10 - 12 5 - 13 12 diff --git a/src/data/amber_s/CYS_N.sgm b/src/data/amber_s/CYS_N.sgm deleted file mode 100644 index 468fc0a..0000000 --- a/src/data/amber_s/CYS_N.sgm +++ /dev/null @@ -1,143 +0,0 @@ -# -$CYS_N - 4.600000 - 13 12 20 24 0 0 1 1 - 0.000000 - 1 N 0 0 0 1 1 - N3 0.132500 0.000000 - 22H 0 0 0 1 1 - H 0.202300 0.000000 - 33H 0 0 0 1 1 - H 0.202300 0.000000 - 44H 0 0 0 1 1 - H 0.202300 0.000000 - 5 CA 0 0 0 1 1 - CT 0.092700 0.000000 - 6 HA 0 0 0 1 1 - HP 0.141100 0.000000 - 7 CB 0 0 0 1 1 - CT -0.119500 0.000000 - 82HB 0 0 0 1 1 - H1 0.118800 0.000000 - 93HB 0 0 0 1 1 - H1 0.118800 0.000000 - 10 SG 0 0 0 1 1 - SH -0.329800 0.000000 - 11 HG 0 0 0 1 1 - HS 0.197500 0.000000 - 12 C 2 1 0 1 1 - C 0.612300 0.000000 - 13 O 0 0 0 1 1 - O -0.571300 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 5 0 0 - 0.000000 0.00000E+00 - 5 5 6 0 0 - 0.000000 0.00000E+00 - 6 5 7 0 0 - 0.000000 0.00000E+00 - 7 5 12 0 0 - 0.000000 0.00000E+00 - 8 7 8 0 0 - 0.000000 0.00000E+00 - 9 7 9 0 0 - 0.000000 0.00000E+00 - 10 7 10 0 0 - 0.000000 0.00000E+00 - 11 10 11 0 0 - 0.000000 0.00000E+00 - 12 12 13 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 2 1 5 0 0 - 0.000000 0.00000E+00 - 4 3 1 4 0 0 - 0.000000 0.00000E+00 - 5 3 1 5 0 0 - 0.000000 0.00000E+00 - 6 4 1 5 0 0 - 0.000000 0.00000E+00 - 7 1 5 6 0 0 - 0.000000 0.00000E+00 - 8 1 5 7 0 0 - 0.000000 0.00000E+00 - 9 1 5 12 0 0 - 0.000000 0.00000E+00 - 10 6 5 7 0 0 - 0.000000 0.00000E+00 - 11 6 5 12 0 0 - 0.000000 0.00000E+00 - 12 7 5 12 0 0 - 0.000000 0.00000E+00 - 13 5 7 8 0 0 - 0.000000 0.00000E+00 - 14 5 7 9 0 0 - 0.000000 0.00000E+00 - 15 5 7 10 0 0 - 0.000000 0.00000E+00 - 16 8 7 9 0 0 - 0.000000 0.00000E+00 - 17 8 7 10 0 0 - 0.000000 0.00000E+00 - 18 9 7 10 0 0 - 0.000000 0.00000E+00 - 19 7 10 11 0 0 - 0.000000 0.00000E+00 - 20 5 12 13 0 0 - 0.000000 0.00000E+00 - 1 2 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 5 12 0 0 - 0 0.000000 0.00000E+00 - 4 3 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 5 3 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 3 1 5 12 0 0 - 0 0.000000 0.00000E+00 - 7 4 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 1 5 12 0 0 - 0 0.000000 0.00000E+00 - 10 1 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 11 1 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 12 1 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 13 6 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 14 6 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 15 6 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 16 12 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 17 12 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 18 12 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 19 1 5 12 13 0 0 - 0 0.000000 0.00000E+00 - 20 6 5 12 13 0 0 - 0 0.000000 0.00000E+00 - 21 7 5 12 13 0 0 - 0 0.000000 0.00000E+00 - 22 5 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 23 8 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 24 9 7 10 11 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYX.frg b/src/data/amber_s/CYX.frg deleted file mode 100644 index a16d5f1..0000000 --- a/src/data/amber_s/CYX.frg +++ /dev/null @@ -1,22 +0,0 @@ -$CYX - 10 1 1 0 -CYX - 1 N N 1 1 0 1 1 -0.415700 0.000000 - 2 H H 0 0 0 1 1 0.271900 0.000000 - 3 CA CT 0 0 0 1 1 0.042900 0.000000 - 4 HA H1 0 0 0 1 1 0.076600 0.000000 - 5 CB CT 0 0 0 1 1 -0.079000 0.000000 - 62HB H1 0 0 0 1 1 0.091000 0.000000 - 73HB H1 0 0 0 1 1 0.091000 0.000000 - 8 SG S 3 0 0 1 1 -0.108100 0.000000 - 9 C C 2 1 0 1 1 0.597300 0.000000 - 10 O O 0 0 0 1 1 -0.567900 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 5 - 9 3 - 10 9 diff --git a/src/data/amber_s/CYX.sgm b/src/data/amber_s/CYX.sgm deleted file mode 100644 index 43544e4..0000000 --- a/src/data/amber_s/CYX.sgm +++ /dev/null @@ -1,101 +0,0 @@ -# -$CYX - 4.600000 - 10 9 14 15 0 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT 0.042900 0.000000 - 4 HA 0 0 0 1 1 - H1 0.076600 0.000000 - 5 CB 0 0 0 1 1 - CT -0.079000 0.000000 - 62HB 0 0 0 1 1 - H1 0.091000 0.000000 - 73HB 0 0 0 1 1 - H1 0.091000 0.000000 - 8 SG 3 0 0 1 1 - S -0.108100 0.000000 - 9 C 2 1 0 1 1 - C 0.597300 0.000000 - 10 O 0 0 0 1 1 - O -0.567900 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 9 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 9 10 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 9 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 6 4 3 9 0 0 - 0.000000 0.00000E+00 - 7 5 3 9 0 0 - 0.000000 0.00000E+00 - 8 3 5 6 0 0 - 0.000000 0.00000E+00 - 9 3 5 7 0 0 - 0.000000 0.00000E+00 - 10 3 5 8 0 0 - 0.000000 0.00000E+00 - 11 6 5 7 0 0 - 0.000000 0.00000E+00 - 12 6 5 8 0 0 - 0.000000 0.00000E+00 - 13 7 5 8 0 0 - 0.000000 0.00000E+00 - 14 3 9 10 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 4 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 3 5 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 3 9 0 0 - 0 0.000000 0.00000E+00 - 4 1 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 5 1 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 1 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 7 4 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 10 9 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 11 9 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 12 9 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 13 1 3 9 10 0 0 - 0 0.000000 0.00000E+00 - 14 4 3 9 10 0 0 - 0 0.000000 0.00000E+00 - 15 5 3 9 10 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYX1.sgm b/src/data/amber_s/CYX1.sgm deleted file mode 100644 index 37677f5..0000000 --- a/src/data/amber_s/CYX1.sgm +++ /dev/null @@ -1,107 +0,0 @@ -# -$CYX1 - 4.600000 - 10 9 14 18 0 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT 0.042900 0.000000 - 4 HA 0 0 0 1 1 - H1 0.076600 0.000000 - 5 CB 0 0 0 1 1 - CT -0.079000 0.000000 - 62HB 0 0 0 1 1 - H1 0.091000 0.000000 - 73HB 0 0 0 1 1 - H1 0.091000 0.000000 - 8 SG 3 0 0 1 1 - S -0.108100 0.000000 - 9 C 2 1 0 1 1 - C 0.597300 0.000000 - 10 O 0 0 0 1 1 - O -0.567900 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 9 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 9 10 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 9 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 6 4 3 9 0 0 - 0.000000 0.00000E+00 - 7 5 3 9 0 0 - 0.000000 0.00000E+00 - 8 3 5 6 0 0 - 0.000000 0.00000E+00 - 9 3 5 7 0 0 - 0.000000 0.00000E+00 - 10 3 5 8 0 0 - 0.000000 0.00000E+00 - 11 6 5 7 0 0 - 0.000000 0.00000E+00 - 12 6 5 8 0 0 - 0.000000 0.00000E+00 - 13 7 5 8 0 0 - 0.000000 0.00000E+00 - 14 3 9 10 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 4 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 3 5 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 3 9 0 0 - 0 0.000000 0.00000E+00 - 4 1 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 5 1 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 1 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 7 4 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 10 9 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 11 9 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 12 9 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 13 4 3 9 11 0 0 - 0 0.000000 0.00000E+00 - 14 1 3 9 11 0 0 - 0 0.000000 0.00000E+00 - 15 1 3 9 10 0 0 - 0 0.000000 0.00000E+00 - 16 4 3 9 10 0 0 - 0 0.000000 0.00000E+00 - 17 5 3 9 10 0 0 - 0 0.000000 0.00000E+00 - 18 5 3 9 11 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYX2.sgm b/src/data/amber_s/CYX2.sgm deleted file mode 100644 index e48eac9..0000000 --- a/src/data/amber_s/CYX2.sgm +++ /dev/null @@ -1,101 +0,0 @@ -# -$CYX2 - 4.600000 - 10 9 14 15 0 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT 0.042900 0.000000 - 4 HA 0 0 0 1 1 - H1 0.076600 0.000000 - 5 CB 0 0 0 1 1 - CT -0.079000 0.000000 - 62HB 0 0 0 1 1 - H1 0.091000 0.000000 - 73HB 0 0 0 1 1 - H1 0.091000 0.000000 - 8 SG 3 0 0 1 1 - S -0.108100 0.000000 - 9 C 2 1 0 1 1 - C 0.597300 0.000000 - 10 O 0 0 0 1 1 - O -0.567900 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 9 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 9 10 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 9 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 6 4 3 9 0 0 - 0.000000 0.00000E+00 - 7 5 3 9 0 0 - 0.000000 0.00000E+00 - 8 3 5 6 0 0 - 0.000000 0.00000E+00 - 9 3 5 7 0 0 - 0.000000 0.00000E+00 - 10 3 5 8 0 0 - 0.000000 0.00000E+00 - 11 6 5 7 0 0 - 0.000000 0.00000E+00 - 12 6 5 8 0 0 - 0.000000 0.00000E+00 - 13 7 5 8 0 0 - 0.000000 0.00000E+00 - 14 3 9 10 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 4 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 3 5 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 3 9 0 0 - 0 0.000000 0.00000E+00 - 4 1 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 5 1 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 1 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 7 4 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 10 9 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 11 9 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 12 9 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 13 1 3 9 10 0 0 - 0 0.000000 0.00000E+00 - 14 4 3 9 10 0 0 - 0 0.000000 0.00000E+00 - 15 5 3 9 10 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYX_C.frg b/src/data/amber_s/CYX_C.frg deleted file mode 100644 index 00f973d..0000000 --- a/src/data/amber_s/CYX_C.frg +++ /dev/null @@ -1,24 +0,0 @@ -$CYX_C - 11 1 1 0 -CYX_C - 1 N N 1 1 0 1 1 -0.382100 0.000000 - 2 H H 0 0 0 1 1 0.268100 0.000000 - 3 CA CT 0 0 0 1 1 -0.131800 0.000000 - 4 HA H1 0 0 0 1 1 0.093800 0.000000 - 5 CB CT 0 0 0 1 1 -0.194300 0.000000 - 62HB H1 0 0 0 1 1 0.122800 0.000000 - 73HB H1 0 0 0 1 1 0.122800 0.000000 - 8 SG S 3 0 0 1 1 -0.052900 0.000000 - 9 C C 0 1 0 1 1 0.761800 0.000000 - 10 O O2 0 0 0 1 1 -0.804100 0.000000 - 11 OXT O2 0 0 0 1 1 -0.804100 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 5 - 9 3 - 10 9 - 11 9 diff --git a/src/data/amber_s/CYX_C.sgm b/src/data/amber_s/CYX_C.sgm deleted file mode 100644 index 8674d65..0000000 --- a/src/data/amber_s/CYX_C.sgm +++ /dev/null @@ -1,117 +0,0 @@ -# -$CYX_C - 4.600000 - 11 10 16 18 1 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.382100 0.000000 - 2 H 0 0 0 1 1 - H 0.268100 0.000000 - 3 CA 0 0 0 1 1 - CT -0.131800 0.000000 - 4 HA 0 0 0 1 1 - H1 0.093800 0.000000 - 5 CB 0 0 0 1 1 - CT -0.194300 0.000000 - 62HB 0 0 0 1 1 - H1 0.122800 0.000000 - 73HB 0 0 0 1 1 - H1 0.122800 0.000000 - 8 SG 3 0 0 1 1 - S -0.052900 0.000000 - 9 C 0 1 0 1 1 - C 0.761800 0.000000 - 10 O 0 0 0 1 1 - O2 -0.804100 0.000000 - 11 OXT 0 0 0 1 1 - O2 -0.804100 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 9 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 9 10 0 0 - 0.000000 0.00000E+00 - 10 9 11 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 9 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 6 4 3 9 0 0 - 0.000000 0.00000E+00 - 7 5 3 9 0 0 - 0.000000 0.00000E+00 - 8 3 5 6 0 0 - 0.000000 0.00000E+00 - 9 3 5 7 0 0 - 0.000000 0.00000E+00 - 10 3 5 8 0 0 - 0.000000 0.00000E+00 - 11 6 5 7 0 0 - 0.000000 0.00000E+00 - 12 6 5 8 0 0 - 0.000000 0.00000E+00 - 13 7 5 8 0 0 - 0.000000 0.00000E+00 - 14 3 9 10 0 0 - 0.000000 0.00000E+00 - 15 3 9 11 0 0 - 0.000000 0.00000E+00 - 16 10 9 11 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 4 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 3 5 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 3 9 0 0 - 0 0.000000 0.00000E+00 - 4 1 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 5 1 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 1 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 7 4 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 10 9 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 11 9 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 12 9 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 13 4 3 9 11 0 0 - 0 0.000000 0.00000E+00 - 14 1 3 9 11 0 0 - 0 0.000000 0.00000E+00 - 15 1 3 9 10 0 0 - 0 0.000000 0.00000E+00 - 16 4 3 9 10 0 0 - 0 0.000000 0.00000E+00 - 17 5 3 9 10 0 0 - 0 0.000000 0.00000E+00 - 18 5 3 9 11 0 0 - 0 0.000000 0.00000E+00 - 1 3 10 9 11 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYX_N.frg b/src/data/amber_s/CYX_N.frg deleted file mode 100644 index bb5d7c6..0000000 --- a/src/data/amber_s/CYX_N.frg +++ /dev/null @@ -1,26 +0,0 @@ -$CYX_N - 12 1 1 0 -CYX_N - 1 N N3 0 0 0 1 1 0.206900 0.000000 - 22H H 0 0 0 1 1 0.181500 0.000000 - 33H H 0 0 0 1 1 0.181500 0.000000 - 44H H 0 0 0 1 1 0.181500 0.000000 - 5 CA CT 0 0 0 1 1 0.105500 0.000000 - 6 HA HP 0 0 0 1 1 0.092200 0.000000 - 7 CB CT 0 0 0 1 1 -0.027700 0.000000 - 82HB H1 0 0 0 1 1 0.068000 0.000000 - 93HB H1 0 0 0 1 1 0.068000 0.000000 - 10 SG S 3 0 0 1 1 -0.098400 0.000000 - 11 C C 2 1 0 1 1 0.612300 0.000000 - 12 O O 0 0 0 1 1 -0.571300 0.000000 - 2 1 - 3 1 - 4 1 - 5 1 - 6 5 - 7 5 - 8 7 - 9 7 - 10 7 - 11 5 - 12 11 diff --git a/src/data/amber_s/Cl.frg b/src/data/amber_s/Cl.frg deleted file mode 100644 index b646282..0000000 --- a/src/data/amber_s/Cl.frg +++ /dev/null @@ -1,8 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$Cl_M - 1 1 1 0 -Cl_M - 1Cl Cl 0 0 0 1 1 -1.000000 0.000000 diff --git a/src/data/amber_s/Cl.sgm b/src/data/amber_s/Cl.sgm deleted file mode 100644 index aee2d26..0000000 --- a/src/data/amber_s/Cl.sgm +++ /dev/null @@ -1,7 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 1 0 0 0 0 0 1 1 - 0.000000 - 1Cl 0 0 0 1 1 - Cl -1.000000 0.000000 diff --git a/src/data/amber_s/DA.frg b/src/data/amber_s/DA.frg deleted file mode 100644 index 247ea9f..0000000 --- a/src/data/amber_s/DA.frg +++ /dev/null @@ -1,70 +0,0 @@ -#D-ADENOSINE - with 5' - phosphate group and 3' - O(minus) group -$DA - 32 1 1 0 -D-ADEN - 1 P P 3 0 0 1 1 1.165900 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776100 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776100 0.000000 - 4 O5* OS 0 0 0 1 1 -0.495400 0.000000 - 5 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 62H5* H1 0 0 0 1 1 0.075400 0.000000 - 73H5* H1 0 0 0 1 1 0.075400 0.000000 - 8 C4* CT 0 0 0 1 1 0.162900 0.000000 - 9 H4* H1 0 0 0 1 1 0.117600 0.000000 - 10 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 11 C1* CT 0 0 0 1 1 0.043100 0.000000 - 12 H1* H2 0 0 0 1 1 0.183800 0.000000 - 13 N9 N* 0 1 0 1 1 -0.026800 0.000000 - 14 C8 CK 0 1 0 1 1 0.160700 0.000000 - 15 H8 H5 0 0 0 1 1 0.187700 0.000000 - 16 N7 NB 0 0 0 1 1 -0.617500 0.000000 - 17 C5 CB 0 0 0 1 1 0.072500 0.000000 - 18 C6 CA 0 1 0 1 1 0.689700 0.000000 - 19 N6 N2 0 1 0 1 1 -0.912300 0.000000 - 202H6 H 0 0 0 1 1 0.416700 0.000000 - 213H6 H 0 0 0 1 1 0.416700 0.000000 - 22 N1 NC 0 0 0 1 1 -0.762400 0.000000 - 23 C2 CQ 0 1 0 1 1 0.571600 0.000000 - 24 H2 H5 0 0 0 1 1 0.059800 0.000000 - 25 N3 NC 0 0 0 1 1 -0.741700 0.000000 - 26 C4 CB 0 0 0 1 1 0.380000 0.000000 - 27 C3* CT 0 0 0 1 1 0.071300 0.000000 - 28 H3* H1 0 0 0 1 1 0.098500 0.000000 - 29 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 302H2* HC 0 0 0 1 1 0.071800 0.000000 - 313H2* HC 0 0 0 1 1 0.071800 0.000000 - 32 O3* OS 3 0 0 1 1 -0.523200 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 17 18 - 18 19 - 19 20 - 19 21 - 18 22 - 22 23 - 23 24 - 23 25 - 25 26 - 8 27 - 27 28 - 27 29 - 29 30 - 29 31 - 27 32 - 11 29 - 17 26 - 13 26 diff --git a/src/data/amber_s/DA_3.frg b/src/data/amber_s/DA_3.frg deleted file mode 100644 index 0fc7efc..0000000 --- a/src/data/amber_s/DA_3.frg +++ /dev/null @@ -1,72 +0,0 @@ -#D-ADENOSINE - with 5' - phosphate group and 3' - OH group -$DA3 - 33 1 1 0 -D-ADEN - 1 P P 3 0 0 1 1 1.165900 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776100 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776100 0.000000 - 4 O5* OS 0 0 0 1 1 -0.495400 0.000000 - 5 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 62H5* H1 0 0 0 1 1 0.075400 0.000000 - 73H5* H1 0 0 0 1 1 0.075400 0.000000 - 8 C4* CT 0 0 0 1 1 0.162900 0.000000 - 9 H4* H1 0 0 0 1 1 0.117600 0.000000 - 10 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 11 C1* CT 0 0 0 1 1 0.043100 0.000000 - 12 H1* H2 0 0 0 1 1 0.183800 0.000000 - 13 N9 N* 0 1 0 1 1 -0.026800 0.000000 - 14 C8 CK 0 1 0 1 1 0.160700 0.000000 - 15 H8 H5 0 0 0 1 1 0.187700 0.000000 - 16 N7 NB 0 0 0 1 1 -0.617500 0.000000 - 17 C5 CB 0 0 0 1 1 0.072500 0.000000 - 18 C6 CA 0 1 0 1 1 0.689700 0.000000 - 19 N6 N2 0 1 0 1 1 -0.912300 0.000000 - 202H6 H 0 0 0 1 1 0.416700 0.000000 - 213H6 H 0 0 0 1 1 0.416700 0.000000 - 22 N1 NC 0 0 0 1 1 -0.762400 0.000000 - 23 C2 CQ 0 1 0 1 1 0.571600 0.000000 - 24 H2 H5 0 0 0 1 1 0.059800 0.000000 - 25 N3 NC 0 0 0 1 1 -0.741700 0.000000 - 26 C4 CB 0 0 0 1 1 0.380000 0.000000 - 27 C3* CT 0 0 0 1 1 0.071300 0.000000 - 28 H3* H1 0 0 0 1 1 0.098500 0.000000 - 29 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 302H2* HC 0 0 0 1 1 0.071800 0.000000 - 313H2* HC 0 0 0 1 1 0.071800 0.000000 - 32 O3* OH 0 0 0 1 1 -0.654900 0.000000 - 33 H3T HO 0 0 0 1 1 0.439600 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 17 18 - 18 19 - 19 20 - 19 21 - 18 22 - 22 23 - 23 24 - 23 25 - 25 26 - 8 27 - 27 28 - 27 29 - 29 30 - 29 31 - 27 32 - 32 33 - 11 29 - 17 26 - 13 26 diff --git a/src/data/amber_s/DA_5.frg b/src/data/amber_s/DA_5.frg deleted file mode 100644 index 0a8396f..0000000 --- a/src/data/amber_s/DA_5.frg +++ /dev/null @@ -1,66 +0,0 @@ -#D-ADENOSINE - with 5' - OH end group and 3' - O(minus) -$DA5 - 30 1 1 0 -D-ADEN - 1 H5T HO 0 0 0 1 1 0.442200 0.000000 - 2 O5* OH 0 0 0 1 1 -0.631800 0.000000 - 3 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 42H5* H1 0 0 0 1 1 0.075400 0.000000 - 53H5* H1 0 0 0 1 1 0.075400 0.000000 - 6 C4* CT 0 0 0 1 1 0.162900 0.000000 - 7 H4* H1 0 0 0 1 1 0.117600 0.000000 - 8 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 9 C1* CT 0 0 0 1 1 0.043100 0.000000 - 10 H1* H2 0 0 0 1 1 0.183800 0.000000 - 11 N9 N* 0 1 0 1 1 -0.026800 0.000000 - 12 C8 CK 0 1 0 1 1 0.160700 0.000000 - 13 H8 H5 0 0 0 1 1 0.187700 0.000000 - 14 N7 NB 0 0 0 1 1 -0.617500 0.000000 - 15 C5 CB 0 0 0 1 1 0.072500 0.000000 - 16 C6 CA 0 1 0 1 1 0.689700 0.000000 - 17 N6 N2 0 1 0 1 1 -0.912300 0.000000 - 182H6 H 0 0 0 1 1 0.416700 0.000000 - 193H6 H 0 0 0 1 1 0.416700 0.000000 - 20 N1 NC 0 0 0 1 1 -0.762400 0.000000 - 21 C2 CQ 0 1 0 1 1 0.571600 0.000000 - 22 H2 H5 0 0 0 1 1 0.059800 0.000000 - 23 N3 NC 0 0 0 1 1 -0.741700 0.000000 - 24 C4 CB 0 0 0 1 1 0.380000 0.000000 - 25 C3* CT 0 0 0 1 1 0.071300 0.000000 - 26 H3* H1 0 0 0 1 1 0.098500 0.000000 - 27 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 282H2* HC 0 0 0 1 1 0.071800 0.000000 - 293H2* HC 0 0 0 1 1 0.071800 0.000000 - 30 O3* OS 3 0 0 1 1 -0.523200 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 15 16 - 16 17 - 17 18 - 17 19 - 16 20 - 20 21 - 21 22 - 21 23 - 23 24 - 6 25 - 25 26 - 25 27 - 27 28 - 27 29 - 25 30 - 9 27 - 15 24 - 11 24 diff --git a/src/data/amber_s/DA_M.frg b/src/data/amber_s/DA_M.frg deleted file mode 100644 index ce1d325..0000000 --- a/src/data/amber_s/DA_M.frg +++ /dev/null @@ -1,68 +0,0 @@ -#D-ADENOSINE - with 5' - OH group and 3' - OH group -$DAN - 31 1 1 0 -D-ADEN - 1 H5T HO 0 0 0 1 1 0.442200 0.000000 - 2 O5* OH 0 0 0 1 1 -0.631800 0.000000 - 3 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 42H5* H1 0 0 0 1 1 0.075400 0.000000 - 53H5* H1 0 0 0 1 1 0.075400 0.000000 - 6 C4* CT 0 0 0 1 1 0.162900 0.000000 - 7 H4* H1 0 0 0 1 1 0.117600 0.000000 - 8 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 9 C1* CT 0 0 0 1 1 0.043100 0.000000 - 10 H1* H2 0 0 0 1 1 0.183800 0.000000 - 11 N9 N* 0 1 0 1 1 -0.026800 0.000000 - 12 C8 CK 0 1 0 1 1 0.160700 0.000000 - 13 H8 H5 0 0 0 1 1 0.187700 0.000000 - 14 N7 NB 0 0 0 1 1 -0.617500 0.000000 - 15 C5 CB 0 0 0 1 1 0.072500 0.000000 - 16 C6 CA 0 1 0 1 1 0.689700 0.000000 - 17 N6 N2 0 1 0 1 1 -0.912300 0.000000 - 182H6 H 0 0 0 1 1 0.416700 0.000000 - 193H6 H 0 0 0 1 1 0.416700 0.000000 - 20 N1 NC 0 0 0 1 1 -0.762400 0.000000 - 21 C2 CQ 0 1 0 1 1 0.571600 0.000000 - 22 H2 H5 0 0 0 1 1 0.059800 0.000000 - 23 N3 NC 0 0 0 1 1 -0.741700 0.000000 - 24 C4 CB 0 0 0 1 1 0.380000 0.000000 - 25 C3* CT 0 0 0 1 1 0.071300 0.000000 - 26 H3* H1 0 0 0 1 1 0.098500 0.000000 - 27 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 282H2* HC 0 0 0 1 1 0.071800 0.000000 - 293H2* HC 0 0 0 1 1 0.071800 0.000000 - 30 O3* OH 0 0 0 1 1 -0.654900 0.000000 - 31 H3T HO 0 0 0 1 1 0.439600 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 15 16 - 16 17 - 17 18 - 17 19 - 16 20 - 20 21 - 21 22 - 21 23 - 23 24 - 6 25 - 25 26 - 25 27 - 27 28 - 27 29 - 25 30 - 30 31 - 9 27 - 15 24 - 11 24 diff --git a/src/data/amber_s/DC.frg b/src/data/amber_s/DC.frg deleted file mode 100644 index 751a320..0000000 --- a/src/data/amber_s/DC.frg +++ /dev/null @@ -1,65 +0,0 @@ -#D-CYTOSINE - with 5' - phosphate group and 3' - O(minus) group -$DC - 30 1 1 0 -D-CYTO - 1 P P 3 0 0 1 1 1.165900 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776100 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776100 0.000000 - 4 O5* OS 0 0 0 1 1 -0.495400 0.000000 - 5 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 62H5* H1 0 0 0 1 1 0.075400 0.000000 - 73H5* H1 0 0 0 1 1 0.075400 0.000000 - 8 C4* CT 0 0 0 1 1 0.162900 0.000000 - 9 H4* H1 0 0 0 1 1 0.117600 0.000000 - 10 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 11 C1* CT 0 0 0 1 1 -0.011600 0.000000 - 12 H1* H2 0 0 0 1 1 0.196300 0.000000 - 13 N1 N* 0 1 0 1 1 -0.033900 0.000000 - 14 C6 CM 0 1 0 1 1 -0.018300 0.000000 - 15 H6 H4 0 0 0 1 1 0.229300 0.000000 - 16 C5 CM 0 1 0 1 1 -0.522200 0.000000 - 17 H5 HA 0 0 0 1 1 0.186300 0.000000 - 18 C4 CA 0 1 0 1 1 0.843900 0.000000 - 19 N4 N2 0 1 0 1 1 -0.977300 0.000000 - 202H4 H 0 0 0 1 1 0.431400 0.000000 - 213H4 H 0 0 0 1 1 0.431400 0.000000 - 22 N3 NC 0 0 0 1 1 -0.774800 0.000000 - 23 C2 C 0 1 0 1 1 0.795900 0.000000 - 24 O2 O 0 0 0 1 1 -0.654800 0.000000 - 25 C3* CT 0 0 0 1 1 0.071300 0.000000 - 26 H3* H1 0 0 0 1 1 0.098500 0.000000 - 27 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 282H2* HC 0 0 0 1 1 0.071800 0.000000 - 293H2* HC 0 0 0 1 1 0.071800 0.000000 - 30 O3* OS 3 0 0 1 1 -0.523200 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 16 18 - 18 19 - 19 20 - 19 21 - 18 22 - 22 23 - 23 24 - 8 25 - 25 26 - 25 27 - 27 28 - 27 29 - 25 30 - 11 27 - 13 23 diff --git a/src/data/amber_s/DC_3.frg b/src/data/amber_s/DC_3.frg deleted file mode 100644 index cc98803..0000000 --- a/src/data/amber_s/DC_3.frg +++ /dev/null @@ -1,67 +0,0 @@ -#D-CYTOSINE - with 5' - phosphate group and 3' - OH group -$DC3 - 31 1 1 0 -D-CYTO - 1 P P 3 0 0 1 1 1.165900 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776100 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776100 0.000000 - 4 O5* OS 0 0 0 1 1 -0.495400 0.000000 - 5 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 62H5* H1 0 0 0 1 1 0.075400 0.000000 - 73H5* H1 0 0 0 1 1 0.075400 0.000000 - 8 C4* CT 0 0 0 1 1 0.162900 0.000000 - 9 H4* H1 0 0 0 1 1 0.117600 0.000000 - 10 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 11 C1* CT 0 0 0 1 1 -0.011600 0.000000 - 12 H1* H2 0 0 0 1 1 0.196300 0.000000 - 13 N1 N* 0 1 0 1 1 -0.033900 0.000000 - 14 C6 CM 0 1 0 1 1 -0.018300 0.000000 - 15 H6 H4 0 0 0 1 1 0.229300 0.000000 - 16 C5 CM 0 1 0 1 1 -0.522200 0.000000 - 17 H5 HA 0 0 0 1 1 0.186300 0.000000 - 18 C4 CA 0 1 0 1 1 0.843900 0.000000 - 19 N4 N2 0 1 0 1 1 -0.977300 0.000000 - 202H4 H 0 0 0 1 1 0.431400 0.000000 - 213H4 H 0 0 0 1 1 0.431400 0.000000 - 22 N3 NC 0 0 0 1 1 -0.774800 0.000000 - 23 C2 C 0 1 0 1 1 0.795900 0.000000 - 24 O2 O 0 0 0 1 1 -0.654800 0.000000 - 25 C3* CT 0 0 0 1 1 0.071300 0.000000 - 26 H3* H1 0 0 0 1 1 0.098500 0.000000 - 27 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 282H2* HC 0 0 0 1 1 0.071800 0.000000 - 293H2* HC 0 0 0 1 1 0.071800 0.000000 - 30 O3* OH 0 0 0 1 1 -0.654900 0.000000 - 31 H3T HO 0 0 0 1 1 0.439600 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 16 18 - 18 19 - 19 20 - 19 21 - 18 22 - 22 23 - 23 24 - 8 25 - 25 26 - 25 27 - 27 28 - 27 29 - 25 30 - 30 31 - 11 27 - 13 23 diff --git a/src/data/amber_s/DC_5.frg b/src/data/amber_s/DC_5.frg deleted file mode 100644 index fad2b2f..0000000 --- a/src/data/amber_s/DC_5.frg +++ /dev/null @@ -1,61 +0,0 @@ -#D-CYTOSINE - with 5' - OH end group and 3' - O(minus) group -$DC5 - 28 1 1 0 -D-CYTO - 1 H5T HO 0 0 0 1 1 0.442200 0.000000 - 2 O5* OH 0 0 0 1 1 -0.631800 0.000000 - 3 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 42H5* H1 0 0 0 1 1 0.075400 0.000000 - 53H5* H1 0 0 0 1 1 0.075400 0.000000 - 6 C4* CT 0 0 0 1 1 0.162900 0.000000 - 7 H4* H1 0 0 0 1 1 0.117600 0.000000 - 8 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 9 C1* CT 0 0 0 1 1 -0.011600 0.000000 - 10 H1* H2 0 0 0 1 1 0.196300 0.000000 - 11 N1 N* 0 1 0 1 1 -0.033900 0.000000 - 12 C6 CM 0 1 0 1 1 -0.018300 0.000000 - 13 H6 H4 0 0 0 1 1 0.229300 0.000000 - 14 C5 CM 0 1 0 1 1 -0.522200 0.000000 - 15 H5 HA 0 0 0 1 1 0.186300 0.000000 - 16 C4 CA 0 1 0 1 1 0.843900 0.000000 - 17 N4 N2 0 1 0 1 1 -0.977300 0.000000 - 182H4 H 0 0 0 1 1 0.431400 0.000000 - 193H4 H 0 0 0 1 1 0.431400 0.000000 - 20 N3 NC 0 0 0 1 1 -0.774800 0.000000 - 21 C2 C 0 1 0 1 1 0.795900 0.000000 - 22 O2 O 0 0 0 1 1 -0.654800 0.000000 - 23 C3* CT 0 0 0 1 1 0.071300 0.000000 - 24 H3* H1 0 0 0 1 1 0.098500 0.000000 - 25 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 262H2* HC 0 0 0 1 1 0.071800 0.000000 - 273H2* HC 0 0 0 1 1 0.071800 0.000000 - 28 O3* OS 3 0 0 1 1 -0.523200 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 14 16 - 16 17 - 17 18 - 17 19 - 16 20 - 20 21 - 21 22 - 6 23 - 23 24 - 23 25 - 25 26 - 25 27 - 23 28 - 9 25 - 11 21 diff --git a/src/data/amber_s/DC_M.frg b/src/data/amber_s/DC_M.frg deleted file mode 100644 index 777bf1a..0000000 --- a/src/data/amber_s/DC_M.frg +++ /dev/null @@ -1,63 +0,0 @@ -#D-CYTOSINE - with 5' - OH group and 3' - OH group -$DCN - 29 1 1 0 -D-CYTO - 1 H5T HO 0 0 0 1 1 0.442200 0.000000 - 2 O5* OH 0 0 0 1 1 -0.631800 0.000000 - 3 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 42H5* H1 0 0 0 1 1 0.075400 0.000000 - 53H5* H1 0 0 0 1 1 0.075400 0.000000 - 6 C4* CT 0 0 0 1 1 0.162900 0.000000 - 7 H4* H1 0 0 0 1 1 0.117600 0.000000 - 8 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 9 C1* CT 0 0 0 1 1 -0.011600 0.000000 - 10 H1* H2 0 0 0 1 1 0.196300 0.000000 - 11 N1 N* 0 1 0 1 1 -0.033900 0.000000 - 12 C6 CM 0 1 0 1 1 -0.018300 0.000000 - 13 H6 H4 0 0 0 1 1 0.229300 0.000000 - 14 C5 CM 0 1 0 1 1 -0.522200 0.000000 - 15 H5 HA 0 0 0 1 1 0.186300 0.000000 - 16 C4 CA 0 1 0 1 1 0.843900 0.000000 - 17 N4 N2 0 1 0 1 1 -0.977300 0.000000 - 182H4 H 0 0 0 1 1 0.431400 0.000000 - 193H4 H 0 0 0 1 1 0.431400 0.000000 - 20 N3 NC 0 0 0 1 1 -0.774800 0.000000 - 21 C2 C 0 1 0 1 1 0.795900 0.000000 - 22 O2 O 0 0 0 1 1 -0.654800 0.000000 - 23 C3* CT 0 0 0 1 1 0.071300 0.000000 - 24 H3* H1 0 0 0 1 1 0.098500 0.000000 - 25 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 262H2* HC 0 0 0 1 1 0.071800 0.000000 - 273H2* HC 0 0 0 1 1 0.071800 0.000000 - 28 O3* OH 0 0 0 1 1 -0.654900 0.000000 - 29 H3T HO 0 0 0 1 1 0.439600 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 14 16 - 16 17 - 17 18 - 17 19 - 16 20 - 20 21 - 21 22 - 6 23 - 23 24 - 23 25 - 25 26 - 25 27 - 23 28 - 28 29 - 9 25 - 11 21 diff --git a/src/data/amber_s/DG.frg b/src/data/amber_s/DG.frg deleted file mode 100644 index e888a87..0000000 --- a/src/data/amber_s/DG.frg +++ /dev/null @@ -1,72 +0,0 @@ -#D-GUANOSINE - with 5' - phosphate group and 3' - O(minus) group -$DG - 33 1 1 0 -D-GUAN - 1 P P 3 0 0 1 1 1.165900 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776100 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776100 0.000000 - 4 O5* OS 0 0 0 1 1 -0.495400 0.000000 - 5 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 62H5* H1 0 0 0 1 1 0.075400 0.000000 - 73H5* H1 0 0 0 1 1 0.075400 0.000000 - 8 C4* CT 0 0 0 1 1 0.162900 0.000000 - 9 H4* H1 0 0 0 1 1 0.117600 0.000000 - 10 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 11 C1* CT 0 0 0 1 1 0.035800 0.000000 - 12 H1* H2 0 0 0 1 1 0.174600 0.000000 - 13 N9 N* 0 1 0 1 1 0.057700 0.000000 - 14 C8 CK 0 1 0 1 1 0.073600 0.000000 - 15 H8 H5 0 0 0 1 1 0.199700 0.000000 - 16 N7 NB 0 0 0 1 1 -0.572500 0.000000 - 17 C5 CB 0 0 0 1 1 0.199100 0.000000 - 18 C6 C 0 1 0 1 1 0.491800 0.000000 - 19 O6 O 0 0 0 1 1 -0.569900 0.000000 - 20 N1 NA 0 1 0 1 1 -0.505300 0.000000 - 21 H1 H 0 0 0 1 1 0.352000 0.000000 - 22 C2 CA 0 1 0 1 1 0.743200 0.000000 - 23 N2 N2 0 1 0 1 1 -0.923000 0.000000 - 242H2 H 0 0 0 1 1 0.423500 0.000000 - 253H2 H 0 0 0 1 1 0.423500 0.000000 - 26 N3 NC 0 0 0 1 1 -0.663600 0.000000 - 27 C4 CB 0 0 0 1 1 0.181400 0.000000 - 28 C3* CT 0 0 0 1 1 0.071300 0.000000 - 29 H3* H1 0 0 0 1 1 0.098500 0.000000 - 30 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 312H2* HC 0 0 0 1 1 0.071800 0.000000 - 323H2* HC 0 0 0 1 1 0.071800 0.000000 - 33 O3* OS 3 0 0 1 1 -0.523200 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 17 18 - 18 19 - 18 20 - 20 21 - 20 22 - 22 23 - 23 24 - 23 25 - 22 26 - 26 27 - 8 28 - 28 29 - 28 30 - 30 31 - 30 32 - 28 33 - 11 30 - 17 27 - 13 27 diff --git a/src/data/amber_s/DG_3.frg b/src/data/amber_s/DG_3.frg deleted file mode 100644 index a8ff289..0000000 --- a/src/data/amber_s/DG_3.frg +++ /dev/null @@ -1,74 +0,0 @@ -#D-GUANOSINE - with 5' - phosphate group and 3' - OH group -$DG3 - 34 1 1 0 -D-GUAN - 1 P P 3 0 0 1 1 1.165900 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776100 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776100 0.000000 - 4 O5* OS 0 0 0 1 1 -0.495400 0.000000 - 5 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 62H5* H1 0 0 0 1 1 0.075400 0.000000 - 73H5* H1 0 0 0 1 1 0.075400 0.000000 - 8 C4* CT 0 0 0 1 1 0.162900 0.000000 - 9 H4* H1 0 0 0 1 1 0.117600 0.000000 - 10 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 11 C1* CT 0 0 0 1 1 0.035800 0.000000 - 12 H1* H2 0 0 0 1 1 0.174600 0.000000 - 13 N9 N* 0 1 0 1 1 0.057700 0.000000 - 14 C8 CK 0 1 0 1 1 0.073600 0.000000 - 15 H8 H5 0 0 0 1 1 0.199700 0.000000 - 16 N7 NB 0 0 0 1 1 -0.572500 0.000000 - 17 C5 CB 0 0 0 1 1 0.199100 0.000000 - 18 C6 C 0 1 0 1 1 0.491800 0.000000 - 19 O6 O 0 0 0 1 1 -0.569900 0.000000 - 20 N1 NA 0 1 0 1 1 -0.505300 0.000000 - 21 H1 H 0 0 0 1 1 0.352000 0.000000 - 22 C2 CA 0 1 0 1 1 0.743200 0.000000 - 23 N2 N2 0 1 0 1 1 -0.923000 0.000000 - 242H2 H 0 0 0 1 1 0.423500 0.000000 - 253H2 H 0 0 0 1 1 0.423500 0.000000 - 26 N3 NC 0 0 0 1 1 -0.663600 0.000000 - 27 C4 CB 0 0 0 1 1 0.181400 0.000000 - 28 C3* CT 0 0 0 1 1 0.071300 0.000000 - 29 H3* H1 0 0 0 1 1 0.098500 0.000000 - 30 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 312H2* HC 0 0 0 1 1 0.071800 0.000000 - 323H2* HC 0 0 0 1 1 0.071800 0.000000 - 33 O3* OH 0 0 0 1 1 -0.654900 0.000000 - 34 H3T HO 0 0 0 1 1 0.439600 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 17 18 - 18 19 - 18 20 - 20 21 - 20 22 - 22 23 - 23 24 - 23 25 - 22 26 - 26 27 - 8 28 - 28 29 - 28 30 - 30 31 - 30 32 - 28 33 - 33 34 - 11 30 - 17 27 - 13 27 diff --git a/src/data/amber_s/DG_5.frg b/src/data/amber_s/DG_5.frg deleted file mode 100644 index 0cb2880..0000000 --- a/src/data/amber_s/DG_5.frg +++ /dev/null @@ -1,68 +0,0 @@ -#D-GUANOSINE - with 5' - OH end group and 3' - O(minus) group -$DG5 - 31 1 1 0 -D-GUAN - 1 H5T HO 0 0 0 1 1 0.442200 0.000000 - 2 O5* OH 0 0 0 1 1 -0.631800 0.000000 - 3 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 42H5* H1 0 0 0 1 1 0.075400 0.000000 - 53H5* H1 0 0 0 1 1 0.075400 0.000000 - 6 C4* CT 0 0 0 1 1 0.162900 0.000000 - 7 H4* H1 0 0 0 1 1 0.117600 0.000000 - 8 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 9 C1* CT 0 0 0 1 1 0.035800 0.000000 - 10 H1* H2 0 0 0 1 1 0.174600 0.000000 - 11 N9 N* 0 1 0 1 1 0.057700 0.000000 - 12 C8 CK 0 1 0 1 1 0.073600 0.000000 - 13 H8 H5 0 0 0 1 1 0.199700 0.000000 - 14 N7 NB 0 0 0 1 1 -0.572500 0.000000 - 15 C5 CB 0 0 0 1 1 0.199100 0.000000 - 16 C6 C 0 1 0 1 1 0.491800 0.000000 - 17 O6 O 0 0 0 1 1 -0.569900 0.000000 - 18 N1 NA 0 1 0 1 1 -0.505300 0.000000 - 19 H1 H 0 0 0 1 1 0.352000 0.000000 - 20 C2 CA 0 1 0 1 1 0.743200 0.000000 - 21 N2 N2 0 1 0 1 1 -0.923000 0.000000 - 222H2 H 0 0 0 1 1 0.423500 0.000000 - 233H2 H 0 0 0 1 1 0.423500 0.000000 - 24 N3 NC 0 0 0 1 1 -0.663600 0.000000 - 25 C4 CB 0 0 0 1 1 0.181400 0.000000 - 26 C3* CT 0 0 0 1 1 0.071300 0.000000 - 27 H3* H1 0 0 0 1 1 0.098500 0.000000 - 28 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 292H2* HC 0 0 0 1 1 0.071800 0.000000 - 303H2* HC 0 0 0 1 1 0.071800 0.000000 - 31 O3* OS 3 0 0 1 1 -0.523200 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 15 16 - 16 17 - 16 18 - 18 19 - 18 20 - 20 21 - 21 22 - 21 23 - 20 24 - 24 25 - 6 26 - 26 27 - 26 28 - 28 29 - 28 30 - 26 31 - 9 28 - 15 25 - 11 25 diff --git a/src/data/amber_s/DG_M.frg b/src/data/amber_s/DG_M.frg deleted file mode 100644 index 8275c8e..0000000 --- a/src/data/amber_s/DG_M.frg +++ /dev/null @@ -1,70 +0,0 @@ -#D-GUANOSINE - with 5' - OH group and 3' - OH group -$DGN - 32 1 1 0 -D-GUAN - 1 H5T HO 0 0 0 1 1 0.442200 0.000000 - 2 O5* OH 0 0 0 1 1 -0.631800 0.000000 - 3 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 42H5* H1 0 0 0 1 1 0.075400 0.000000 - 53H5* H1 0 0 0 1 1 0.075400 0.000000 - 6 C4* CT 0 0 0 1 1 0.162900 0.000000 - 7 H4* H1 0 0 0 1 1 0.117600 0.000000 - 8 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 9 C1* CT 0 0 0 1 1 0.035800 0.000000 - 10 H1* H2 0 0 0 1 1 0.174600 0.000000 - 11 N9 N* 0 1 0 1 1 0.057700 0.000000 - 12 C8 CK 0 1 0 1 1 0.073600 0.000000 - 13 H8 H5 0 0 0 1 1 0.199700 0.000000 - 14 N7 NB 0 0 0 1 1 -0.572500 0.000000 - 15 C5 CB 0 0 0 1 1 0.199100 0.000000 - 16 C6 C 0 1 0 1 1 0.491800 0.000000 - 17 O6 O 0 0 0 1 1 -0.569900 0.000000 - 18 N1 NA 0 1 0 1 1 -0.505300 0.000000 - 19 H1 H 0 0 0 1 1 0.352000 0.000000 - 20 C2 CA 0 1 0 1 1 0.743200 0.000000 - 21 N2 N2 0 1 0 1 1 -0.923000 0.000000 - 222H2 H 0 0 0 1 1 0.423500 0.000000 - 233H2 H 0 0 0 1 1 0.423500 0.000000 - 24 N3 NC 0 0 0 1 1 -0.663600 0.000000 - 25 C4 CB 0 0 0 1 1 0.181400 0.000000 - 26 C3* CT 0 0 0 1 1 0.071300 0.000000 - 27 H3* H1 0 0 0 1 1 0.098500 0.000000 - 28 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 292H2* HC 0 0 0 1 1 0.071800 0.000000 - 303H2* HC 0 0 0 1 1 0.071800 0.000000 - 31 O3* OH 0 0 0 1 1 -0.654900 0.000000 - 32 H3T HO 0 0 0 1 1 0.439600 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 15 16 - 16 17 - 16 18 - 18 19 - 18 20 - 20 21 - 21 22 - 21 23 - 20 24 - 24 25 - 6 26 - 26 27 - 26 28 - 28 29 - 28 30 - 26 31 - 31 32 - 9 28 - 15 25 - 11 25 diff --git a/src/data/amber_s/DT.frg b/src/data/amber_s/DT.frg deleted file mode 100644 index 7b0b3bd..0000000 --- a/src/data/amber_s/DT.frg +++ /dev/null @@ -1,69 +0,0 @@ -#D-THYMINE - with 5' - phosphate group and 3' - O(minus) group -$DT - 32 1 1 0 -D-THYM - 1 P P 3 0 0 1 1 1.165900 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776100 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776100 0.000000 - 4 O5* OS 0 0 0 1 1 -0.495400 0.000000 - 5 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 62H5* H1 0 0 0 1 1 0.075400 0.000000 - 73H5* H1 0 0 0 1 1 0.075400 0.000000 - 8 C4* CT 0 0 0 1 1 0.162900 0.000000 - 9 H4* H1 0 0 0 1 1 0.117600 0.000000 - 10 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 11 C1* CT 0 0 0 1 1 0.068000 0.000000 - 12 H1* H2 0 0 0 1 1 0.180400 0.000000 - 13 N1 N* 0 1 0 1 1 -0.023900 0.000000 - 14 C6 CM 0 1 0 1 1 -0.220900 0.000000 - 15 H6 H4 0 0 0 1 1 0.260700 0.000000 - 16 C5 CM 0 1 0 1 1 0.002500 0.000000 - 17 C5M CT 0 0 0 1 1 -0.226900 0.000000 - 182H5M HC 0 0 0 1 1 0.077000 0.000000 - 193H5M HC 0 0 0 1 1 0.077000 0.000000 - 204H5M HC 0 0 0 1 1 0.077000 0.000000 - 21 C4 C 0 1 0 1 1 0.519400 0.000000 - 22 O4 O 0 0 0 1 1 -0.556300 0.000000 - 23 N3 NA 0 1 0 1 1 -0.434000 0.000000 - 24 H3 H 0 0 0 1 1 0.342000 0.000000 - 25 C2 C 0 1 0 1 1 0.567700 0.000000 - 26 O2 O 0 0 0 1 1 -0.588100 0.000000 - 27 C3* CT 0 0 0 1 1 0.071300 0.000000 - 28 H3* H1 0 0 0 1 1 0.098500 0.000000 - 29 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 302H2* HC 0 0 0 1 1 0.071800 0.000000 - 313H2* HC 0 0 0 1 1 0.071800 0.000000 - 32 O3* OS 3 0 0 1 1 -0.523200 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 17 18 - 17 19 - 17 20 - 16 21 - 21 22 - 21 23 - 23 24 - 23 25 - 25 26 - 8 27 - 27 28 - 27 29 - 29 30 - 29 31 - 27 32 - 11 29 - 13 25 diff --git a/src/data/amber_s/DT_3.frg b/src/data/amber_s/DT_3.frg deleted file mode 100644 index 4b8c855..0000000 --- a/src/data/amber_s/DT_3.frg +++ /dev/null @@ -1,71 +0,0 @@ -#D-THYMINE - with 5' - phosphate group and 3' - OH group -$DT3 - 33 1 1 0 -D-THYM - 1 P P 3 0 0 1 1 1.165900 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776100 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776100 0.000000 - 4 O5* OS 0 0 0 1 1 -0.495400 0.000000 - 5 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 62H5* H1 0 0 0 1 1 0.075400 0.000000 - 73H5* H1 0 0 0 1 1 0.075400 0.000000 - 8 C4* CT 0 0 0 1 1 0.162900 0.000000 - 9 H4* H1 0 0 0 1 1 0.117600 0.000000 - 10 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 11 C1* CT 0 0 0 1 1 0.068000 0.000000 - 12 H1* H2 0 0 0 1 1 0.180400 0.000000 - 13 N1 N* 0 1 0 1 1 -0.023900 0.000000 - 14 C6 CM 0 1 0 1 1 -0.220900 0.000000 - 15 H6 H4 0 0 0 1 1 0.260700 0.000000 - 16 C5 CM 0 1 0 1 1 0.002500 0.000000 - 17 C5M CT 0 0 0 1 1 -0.226900 0.000000 - 182H5M HC 0 0 0 1 1 0.077000 0.000000 - 193H5M HC 0 0 0 1 1 0.077000 0.000000 - 204H5M HC 0 0 0 1 1 0.077000 0.000000 - 21 C4 C 0 1 0 1 1 0.519400 0.000000 - 22 O4 O 0 0 0 1 1 -0.556300 0.000000 - 23 N3 NA 0 1 0 1 1 -0.434000 0.000000 - 24 H3 H 0 0 0 1 1 0.342000 0.000000 - 25 C2 C 0 1 0 1 1 0.567700 0.000000 - 26 O2 O 0 0 0 1 1 -0.588100 0.000000 - 27 C3* CT 0 0 0 1 1 0.071300 0.000000 - 28 H3* H1 0 0 0 1 1 0.098500 0.000000 - 29 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 302H2* HC 0 0 0 1 1 0.071800 0.000000 - 313H2* HC 0 0 0 1 1 0.071800 0.000000 - 32 O3* OH 0 0 0 1 1 -0.654900 0.000000 - 33 H3T HO 0 0 0 1 1 0.439600 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 17 18 - 17 19 - 17 20 - 16 21 - 21 22 - 21 23 - 23 24 - 23 25 - 25 26 - 8 27 - 27 28 - 27 29 - 29 30 - 29 31 - 27 32 - 32 33 - 11 29 - 13 25 diff --git a/src/data/amber_s/DT_5.frg b/src/data/amber_s/DT_5.frg deleted file mode 100644 index cbb0a59..0000000 --- a/src/data/amber_s/DT_5.frg +++ /dev/null @@ -1,65 +0,0 @@ -#D-THYMINE - with 5' - OH end group and 3' - O(minus) -$DT5 - 30 1 1 0 -D-THYM - 1 H5T HO 0 0 0 1 1 0.442200 0.000000 - 2 O5* OH 0 0 0 1 1 -0.631800 0.000000 - 3 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 42H5* H1 0 0 0 1 1 0.075400 0.000000 - 53H5* H1 0 0 0 1 1 0.075400 0.000000 - 6 C4* CT 0 0 0 1 1 0.162900 0.000000 - 7 H4* H1 0 0 0 1 1 0.117600 0.000000 - 8 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 9 C1* CT 0 0 0 1 1 0.068000 0.000000 - 10 H1* H2 0 0 0 1 1 0.180400 0.000000 - 11 N1 N* 0 1 0 1 1 -0.023900 0.000000 - 12 C6 CM 0 1 0 1 1 -0.220900 0.000000 - 13 H6 H4 0 0 0 1 1 0.260700 0.000000 - 14 C5 CM 0 1 0 1 1 0.002500 0.000000 - 15 C5M CT 0 0 0 1 1 -0.226900 0.000000 - 162H5M HC 0 0 0 1 1 0.077000 0.000000 - 173H5M HC 0 0 0 1 1 0.077000 0.000000 - 184H5M HC 0 0 0 1 1 0.077000 0.000000 - 19 C4 C 0 1 0 1 1 0.519400 0.000000 - 20 O4 O 0 0 0 1 1 -0.556300 0.000000 - 21 N3 NA 0 1 0 1 1 -0.434000 0.000000 - 22 H3 H 0 0 0 1 1 0.342000 0.000000 - 23 C2 C 0 1 0 1 1 0.567700 0.000000 - 24 O2 O 0 0 0 1 1 -0.588100 0.000000 - 25 C3* CT 0 0 0 1 1 0.071300 0.000000 - 26 H3* H1 0 0 0 1 1 0.098500 0.000000 - 27 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 282H2* HC 0 0 0 1 1 0.071800 0.000000 - 293H2* HC 0 0 0 1 1 0.071800 0.000000 - 30 O3* OS 3 0 0 1 1 -0.523200 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 15 16 - 15 17 - 15 18 - 14 19 - 19 20 - 19 21 - 21 22 - 21 23 - 23 24 - 6 25 - 25 26 - 25 27 - 27 28 - 27 29 - 25 30 - 9 27 - 11 23 diff --git a/src/data/amber_s/DT_M.frg b/src/data/amber_s/DT_M.frg deleted file mode 100644 index eb5abc7..0000000 --- a/src/data/amber_s/DT_M.frg +++ /dev/null @@ -1,67 +0,0 @@ -#D-THYMINE - with 5' - OH group and 3' - OH group -$DTN - 31 1 1 0 -D-THYM - 1 H5T HO 0 0 0 1 1 0.442200 0.000000 - 2 O5* OH 0 0 0 1 1 -0.631800 0.000000 - 3 C5* CT 0 0 0 1 1 -0.006900 0.000000 - 42H5* H1 0 0 0 1 1 0.075400 0.000000 - 53H5* H1 0 0 0 1 1 0.075400 0.000000 - 6 C4* CT 0 0 0 1 1 0.162900 0.000000 - 7 H4* H1 0 0 0 1 1 0.117600 0.000000 - 8 O4* OS 0 0 0 1 1 -0.369100 0.000000 - 9 C1* CT 0 0 0 1 1 0.068000 0.000000 - 10 H1* H2 0 0 0 1 1 0.180400 0.000000 - 11 N1 N* 0 1 0 1 1 -0.023900 0.000000 - 12 C6 CM 0 1 0 1 1 -0.220900 0.000000 - 13 H6 H4 0 0 0 1 1 0.260700 0.000000 - 14 C5 CM 0 1 0 1 1 0.002500 0.000000 - 15 C5M CT 0 0 0 1 1 -0.226900 0.000000 - 162H5M HC 0 0 0 1 1 0.077000 0.000000 - 173H5M HC 0 0 0 1 1 0.077000 0.000000 - 184H5M HC 0 0 0 1 1 0.077000 0.000000 - 19 C4 C 0 1 0 1 1 0.519400 0.000000 - 20 O4 O 0 0 0 1 1 -0.556300 0.000000 - 21 N3 NA 0 1 0 1 1 -0.434000 0.000000 - 22 H3 H 0 0 0 1 1 0.342000 0.000000 - 23 C2 C 0 1 0 1 1 0.567700 0.000000 - 24 O2 O 0 0 0 1 1 -0.588100 0.000000 - 25 C3* CT 0 0 0 1 1 0.071300 0.000000 - 26 H3* H1 0 0 0 1 1 0.098500 0.000000 - 27 C2* CT 0 0 0 1 1 -0.085400 0.000000 - 282H2* HC 0 0 0 1 1 0.071800 0.000000 - 293H2* HC 0 0 0 1 1 0.071800 0.000000 - 30 O3* OH 0 0 0 1 1 -0.654900 0.000000 - 31 H3T HO 0 0 0 1 1 0.439600 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 15 16 - 15 17 - 15 18 - 14 19 - 19 20 - 19 21 - 21 22 - 21 23 - 23 24 - 6 25 - 25 26 - 25 27 - 27 28 - 27 29 - 25 30 - 30 31 - 9 27 - 11 23 diff --git a/src/data/amber_s/FE.frg b/src/data/amber_s/FE.frg deleted file mode 100644 index 51599ea..0000000 --- a/src/data/amber_s/FE.frg +++ /dev/null @@ -1,8 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$FE - 1 1 1 0 -FE - 1FE FE 3 0 0 1 1 0.000000 0.000000 diff --git a/src/data/amber_s/GLH.frg b/src/data/amber_s/GLH.frg deleted file mode 100644 index 2bbebcf..0000000 --- a/src/data/amber_s/GLH.frg +++ /dev/null @@ -1,34 +0,0 @@ -$GLH - 16 1 1 0 -GLH - 1 N N 1 1 0 1 1 -0.415700 0.000000 - 2 H H 0 0 0 1 1 0.271900 0.000000 - 3 CA CT 0 0 0 1 1 0.014500 0.000000 - 4 HA H1 0 0 0 1 1 0.077900 0.000000 - 5 CB CT 0 0 0 1 1 -0.007100 0.000000 - 62HB HC 0 0 0 1 1 0.025600 0.000000 - 73HB HC 0 0 0 1 1 0.025600 0.000000 - 8 CG CT 0 0 0 1 1 -0.017400 0.000000 - 92HG HC 0 0 0 1 1 0.043000 0.000000 - 103HG HC 0 0 0 1 1 0.043000 0.000000 - 11 CD C 0 1 0 1 1 0.680100 0.000000 - 12 OE1 O 0 0 0 1 1 -0.583800 0.000000 - 13 OE2 OH 0 0 0 1 1 -0.651100 0.000000 - 14 HE2 HO 0 0 0 1 1 0.464100 0.000000 - 15 C C 2 1 0 1 1 0.597300 0.000000 - 16 O O 0 0 0 1 1 -0.567900 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 5 - 9 8 - 10 8 - 11 8 - 12 11 - 13 11 - 14 13 - 15 3 - 16 15 diff --git a/src/data/amber_s/GLH.sgm b/src/data/amber_s/GLH.sgm deleted file mode 100644 index d9f74ca..0000000 --- a/src/data/amber_s/GLH.sgm +++ /dev/null @@ -1,181 +0,0 @@ -# -$GLH - 4.600000 - 16 15 24 32 1 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT 0.014500 0.000000 - 4 HA 0 0 0 1 1 - H1 0.077900 0.000000 - 5 CB 0 0 0 1 1 - CT -0.007100 0.000000 - 62HB 0 0 0 1 1 - HC 0.025600 0.000000 - 73HB 0 0 0 1 1 - HC 0.025600 0.000000 - 8 CG 0 0 0 1 1 - CT -0.017400 0.000000 - 92HG 0 0 0 1 1 - HC 0.043000 0.000000 - 103HG 0 0 0 1 1 - HC 0.043000 0.000000 - 11 CD 0 1 0 1 1 - C 0.680100 0.000000 - 12 OE1 0 0 0 1 1 - O -0.583800 0.000000 - 13 OE2 0 0 0 1 1 - OH -0.651100 0.000000 - 14 HE2 0 0 0 1 1 - HO 0.464100 0.000000 - 15 C 2 1 0 1 1 - C 0.597300 0.000000 - 16 O 0 0 0 1 1 - O -0.567900 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 15 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 8 10 0 0 - 0.000000 0.00000E+00 - 11 8 11 0 0 - 0.000000 0.00000E+00 - 12 11 12 0 0 - 0.000000 0.00000E+00 - 13 11 13 0 0 - 0.000000 0.00000E+00 - 14 13 14 0 0 - 0.000000 0.00000E+00 - 15 15 16 0 0 - 0.000000 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8 5 3 1 0.151000 - 2 11 8 5 3 0.152700 - 3 12 11 8 5 0.126000 - 4 13 11 8 5 0.126000 diff --git a/src/data/amber_s/GLU_C.frg b/src/data/amber_s/GLU_C.frg deleted file mode 100644 index 4d8bbf7..0000000 --- a/src/data/amber_s/GLU_C.frg +++ /dev/null @@ -1,34 +0,0 @@ -$GLU_C - 16 1 1 0 -GLU_C - 1 N N 1 1 0 1 1 -0.519200 0.000000 - 2 H H 0 0 0 1 1 0.305500 0.000000 - 3 CA CT 0 0 0 1 1 -0.205900 0.000000 - 4 HA H1 0 0 0 1 1 0.139900 0.000000 - 5 CB CT 0 0 0 1 1 0.007100 0.000000 - 62HB HC 0 0 0 1 1 -0.007800 0.000000 - 73HB HC 0 0 0 1 1 -0.007800 0.000000 - 8 CG CT 0 0 0 1 1 0.067500 0.000000 - 92HG HC 0 0 0 1 1 -0.054800 0.000000 - 103HG HC 0 0 0 1 1 -0.054800 0.000000 - 11 CD C 0 1 0 1 1 0.818300 0.000000 - 12 OE1 O2 0 0 0 1 1 -0.822000 0.000000 - 13 OE2 O2 0 0 0 1 1 -0.822000 0.000000 - 14 C C 0 1 0 1 1 0.742000 0.000000 - 15 O O2 0 0 0 1 1 -0.793000 0.000000 - 16 OXT O2 0 0 0 1 1 -0.793000 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 5 - 9 8 - 10 8 - 11 8 - 12 11 - 13 11 - 14 3 - 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0.00000E+00 - 36 12 10 13 15 0 0 - 0 0.000000 0.00000E+00 - 1 10 14 13 15 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/GLY.frg b/src/data/amber_s/GLY.frg deleted file mode 100644 index 0b66741..0000000 --- a/src/data/amber_s/GLY.frg +++ /dev/null @@ -1,12 +0,0 @@ -$GLY - 7 1 1 0 -GLY - 1 N N 1 1 0 1 1 -0.415700 0.000000 - 2 H H 0 0 0 1 1 0.271900 0.000000 - 3 CA CT 0 0 0 1 1 -0.025200 0.000000 - 42HA H1 0 0 0 1 1 0.069800 0.000000 - 53HA H1 0 0 0 1 1 0.069800 0.000000 - 6 C C 2 1 0 1 1 0.597300 0.000000 - 7 O O 0 0 0 1 1 -0.567900 0.000000 - 2 1 3 6 7 - 4 3 5 diff --git a/src/data/amber_s/GLY.sgm b/src/data/amber_s/GLY.sgm deleted file mode 100644 index b02a4fe..0000000 --- a/src/data/amber_s/GLY.sgm +++ /dev/null @@ -1,59 +0,0 @@ -# -$GLY - 4.600000 - 7 6 8 6 0 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT -0.025200 0.000000 - 42HA 0 0 0 1 1 - H1 0.069800 0.000000 - 53HA 0 0 0 1 1 - H1 0.069800 0.000000 - 6 C 2 1 0 1 1 - C 0.597300 0.000000 - 7 O 0 0 0 1 1 - O -0.567900 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 6 0 0 - 0.000000 0.00000E+00 - 6 6 7 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 6 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 6 4 3 6 0 0 - 0.000000 0.00000E+00 - 7 5 3 6 0 0 - 0.000000 0.00000E+00 - 8 3 6 7 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 4 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 3 5 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 3 6 0 0 - 0 0.000000 0.00000E+00 - 4 1 3 6 7 0 0 - 0 0.000000 0.00000E+00 - 5 4 3 6 7 0 0 - 0 0.000000 0.00000E+00 - 6 5 3 6 7 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/GLY_C.frg b/src/data/amber_s/GLY_C.frg deleted file mode 100644 index 5784299..0000000 --- a/src/data/amber_s/GLY_C.frg +++ /dev/null @@ -1,18 +0,0 @@ -$GLY_C - 8 1 1 0 -GLY_C - 1 N N 1 1 0 1 1 -0.382100 0.000000 - 2 H H 0 0 0 1 1 0.268100 0.000000 - 3 CA CT 0 0 0 1 1 -0.249300 0.000000 - 42HA H1 0 0 0 1 1 0.105600 0.000000 - 53HA H1 0 0 0 1 1 0.105600 0.000000 - 6 C C 0 1 0 1 1 0.723100 0.000000 - 7 O O2 0 0 0 1 1 -0.785500 0.000000 - 8 OXT O2 0 0 0 1 1 -0.785500 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 3 - 7 6 - 8 6 diff --git a/src/data/amber_s/GLY_C.sgm b/src/data/amber_s/GLY_C.sgm deleted file mode 100644 index 073b032..0000000 --- a/src/data/amber_s/GLY_C.sgm +++ /dev/null @@ -1,75 +0,0 @@ -# -$GLY_C - 4.600000 - 8 7 10 9 1 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.382100 0.000000 - 2 H 0 0 0 1 1 - H 0.268100 0.000000 - 3 CA 0 0 0 1 1 - CT -0.249300 0.000000 - 42HA 0 0 0 1 1 - H1 0.105600 0.000000 - 53HA 0 0 0 1 1 - H1 0.105600 0.000000 - 6 C 0 1 0 1 1 - C 0.723100 0.000000 - 7 O 0 0 0 1 1 - O2 -0.785500 0.000000 - 8 OXT 0 0 0 1 1 - O2 -0.785500 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 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a/src/data/amber_s/GLY_N.frg b/src/data/amber_s/GLY_N.frg deleted file mode 100644 index 1b89dde..0000000 --- a/src/data/amber_s/GLY_N.frg +++ /dev/null @@ -1,20 +0,0 @@ -$GLY_N - 9 1 1 0 -GLY_N - 1 N N3 0 0 0 1 1 0.294300 0.000000 - 22H H 0 0 0 1 1 0.164200 0.000000 - 33H H 0 0 0 1 1 0.164200 0.000000 - 44H H 0 0 0 1 1 0.164200 0.000000 - 5 CA CT 0 0 0 1 1 -0.010000 0.000000 - 62HA HP 0 0 0 1 1 0.089500 0.000000 - 73HA HP 0 0 0 1 1 0.089500 0.000000 - 8 C C 2 1 0 1 1 0.616300 0.000000 - 9 O O 0 0 0 1 1 -0.572200 0.000000 - 2 1 - 3 1 - 4 1 - 5 1 - 6 5 - 7 5 - 8 5 - 9 8 diff --git a/src/data/amber_s/GLY_N.sgm b/src/data/amber_s/GLY_N.sgm deleted file mode 100644 index 8f0dbf1..0000000 --- a/src/data/amber_s/GLY_N.sgm +++ /dev/null @@ -1,89 +0,0 @@ -# -$GLY_N - 4.600000 - 9 8 13 12 0 0 1 1 - 0.000000 - 1 N 0 0 0 1 1 - N3 0.294300 0.000000 - 22H 0 0 0 1 1 - H 0.164200 0.000000 - 33H 0 0 0 1 1 - H 0.164200 0.000000 - 44H 0 0 0 1 1 - H 0.164200 0.000000 - 5 CA 0 0 0 1 1 - CT -0.010000 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/dev/null @@ -1,28 +0,0 @@ -$HID_C - 18 1 1 0 -HID_C - 1 N N 1 1 0 1 1 -0.382100 0.000000 - 2 H H 0 0 0 1 1 0.268100 0.000000 - 3 CA CT 0 0 0 1 1 -0.173900 0.000000 - 4 HA H1 0 0 0 1 1 0.110000 0.000000 - 5 CB CT 0 0 0 1 1 -0.104600 0.000000 - 62HB HC 0 0 0 1 1 0.056500 0.000000 - 73HB HC 0 0 0 1 1 0.056500 0.000000 - 8 CG CC 0 1 0 1 1 0.029300 0.000000 - 9 ND1 NA 0 1 0 1 1 -0.389200 0.000000 - 10 HD1 H 0 0 0 1 1 0.375500 0.000000 - 11 CE1 CR 0 1 0 1 1 0.192500 0.000000 - 12 HE1 H5 0 0 0 1 1 0.141800 0.000000 - 13 NE2 NB 0 0 0 1 1 -0.562900 0.000000 - 14 CD2 CV 0 1 0 1 1 0.100100 0.000000 - 15 HD2 H4 0 0 0 1 1 0.124100 0.000000 - 16 C C 0 1 0 1 1 0.761500 0.000000 - 17 O O2 0 0 0 1 1 -0.801600 0.000000 - 18 OXT O2 0 0 0 1 1 -0.801600 0.000000 - 2 1 3 16 17 - 16 18 - 4 3 5 8 9 11 13 14 8 - 6 5 7 - 9 10 - 11 12 - 14 15 diff --git a/src/data/amber_s/HID_C.sgm b/src/data/amber_s/HID_C.sgm deleted file mode 100644 index 61a9288..0000000 --- a/src/data/amber_s/HID_C.sgm +++ /dev/null @@ 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diff --git a/src/data/amber_s/HIE_C.sgm b/src/data/amber_s/HIE_C.sgm deleted file mode 100644 index 0ff53a9..0000000 --- a/src/data/amber_s/HIE_C.sgm +++ /dev/null @@ -1,225 +0,0 @@ -# -$HIE_C - 4.600000 - 18 18 29 40 5 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.382100 0.000000 - 2 H 0 0 0 1 1 - H 0.268100 0.000000 - 3 CA 0 0 0 1 1 - CT -0.269900 0.000000 - 4 HA 0 0 0 1 1 - H1 0.165000 0.000000 - 5 CB 0 0 0 1 1 - CT -0.106800 0.000000 - 62HB 0 0 0 1 1 - HC 0.062000 0.000000 - 73HB 0 0 0 1 1 - HC 0.062000 0.000000 - 8 CG 0 1 0 1 1 - CC 0.272400 0.000000 - 9 ND1 0 0 0 1 1 - NB -0.551700 0.000000 - 10 CE1 0 1 0 1 1 - CR 0.155800 0.000000 - 11 HE1 0 0 0 1 1 - H5 0.144800 0.000000 - 12 NE2 0 1 0 1 1 - NA -0.267000 0.000000 - 13 HE2 0 0 0 1 1 - H 0.331900 0.000000 - 14 CD2 0 1 0 1 1 - CW -0.258800 0.000000 - 15 HD2 0 0 0 1 1 - H4 0.195700 0.000000 - 16 C 0 1 0 1 1 - C 0.791600 0.000000 - 17 O 0 0 0 1 1 - O2 -0.806500 0.000000 - 18 OXT 0 0 0 1 1 - O2 -0.806500 0.000000 - 1 1 2 0 0 - 0.000000 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0.170400 0.000000 - 33H H 0 0 0 1 1 0.170400 0.000000 - 44H H 0 0 0 1 1 0.170400 0.000000 - 5 CA CT 0 0 0 1 1 0.058100 0.000000 - 6 HA HP 0 0 0 1 1 0.104700 0.000000 - 7 CB CT 0 0 0 1 1 0.048400 0.000000 - 82HB HC 0 0 0 1 1 0.053100 0.000000 - 93HB HC 0 0 0 1 1 0.053100 0.000000 - 10 CG CC 0 1 0 1 1 -0.023600 0.000000 - 11 ND1 NA 0 1 0 1 1 -0.151000 0.000000 - 12 HD1 H 0 0 0 1 1 0.382100 0.000000 - 13 CE1 CR 0 1 0 1 1 -0.001100 0.000000 - 14 HE1 H5 0 0 0 1 1 0.264500 0.000000 - 15 NE2 NA 0 1 0 1 1 -0.173900 0.000000 - 16 HE2 H 0 0 0 1 1 0.392100 0.000000 - 17 CD2 CW 0 1 0 1 1 -0.143300 0.000000 - 18 HD2 H4 0 0 0 1 1 0.249500 0.000000 - 19 C C 2 1 0 1 1 0.721400 0.000000 - 20 O O 0 0 0 1 1 -0.601300 0.000000 - 2 1 5 19 20 - 3 1 4 - 6 5 7 10 11 13 15 17 10 - 8 7 9 - 11 12 - 13 14 - 15 16 - 17 18 diff --git a/src/data/amber_s/HIP_N.sgm b/src/data/amber_s/HIP_N.sgm deleted file mode 100644 index 82f6eb8..0000000 --- a/src/data/amber_s/HIP_N.sgm +++ /dev/null @@ -1,257 +0,0 @@ -# -$HIP_N - 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0.000000 - 82HG2 HC 0 0 0 1 1 0.088200 0.000000 - 93HG2 HC 0 0 0 1 1 0.088200 0.000000 - 104HG2 HC 0 0 0 1 1 0.088200 0.000000 - 11 CG1 CT 0 0 0 1 1 -0.043000 0.000000 - 122HG1 HC 0 0 0 1 1 0.023600 0.000000 - 133HG1 HC 0 0 0 1 1 0.023600 0.000000 - 14 CD CT 0 0 0 1 1 -0.066000 0.000000 - 152HD HC 0 0 0 1 1 0.018600 0.000000 - 163HD HC 0 0 0 1 1 0.018600 0.000000 - 174HD HC 0 0 0 1 1 0.018600 0.000000 - 18 C C 2 1 0 1 1 0.597300 0.000000 - 19 O O 0 0 0 1 1 -0.567900 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 7 - 9 7 - 10 7 - 11 5 - 12 11 - 13 11 - 14 11 - 15 14 - 16 14 - 17 14 - 18 3 - 19 18 diff --git a/src/data/amber_s/ILE.sgm b/src/data/amber_s/ILE.sgm deleted file mode 100644 index bc3284c..0000000 --- a/src/data/amber_s/ILE.sgm +++ /dev/null @@ -1,231 +0,0 @@ -# -$ILE - 4.600000 - 19 18 32 42 0 4 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT -0.059700 0.000000 - 4 HA 0 0 0 1 1 - H1 0.086900 0.000000 - 5 CB 0 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0.000000 0.00000E+00 - 47 15 13 16 18 0 0 - 0 0.000000 0.00000E+00 - 48 15 13 16 19 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/IM.frg b/src/data/amber_s/IM.frg deleted file mode 100644 index b82c820..0000000 --- a/src/data/amber_s/IM.frg +++ /dev/null @@ -1,4 +0,0 @@ -$IM - 1 1 1 0 -IM - 1CL- IM 0 0 0 1 1 -1.000000 0.000000 diff --git a/src/data/amber_s/IM.sgm b/src/data/amber_s/IM.sgm deleted file mode 100644 index 0a5ff2f..0000000 --- a/src/data/amber_s/IM.sgm +++ /dev/null @@ -1,7 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 1 0 0 0 0 0 1 1 - 0.000000 - 1IM 0 0 0 1 1 - IM -1.000000 0.000000 diff --git a/src/data/amber_s/IP.frg b/src/data/amber_s/IP.frg deleted file mode 100644 index c9aa98e..0000000 --- a/src/data/amber_s/IP.frg +++ /dev/null @@ -1,4 +0,0 @@ -$IP - 1 1 1 0 -IP - 1NA+ IP 0 0 0 1 1 1.000000 0.000000 diff --git a/src/data/amber_s/K.frg b/src/data/amber_s/K.frg deleted file mode 100644 index ee76e14..0000000 --- a/src/data/amber_s/K.frg +++ /dev/null @@ -1,8 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$K - 1 1 1 0 -K - 1 K K 0 0 0 1 1 1.000000 0.000000 diff --git a/src/data/amber_s/K.sgm b/src/data/amber_s/K.sgm deleted file mode 100644 index 2b25bfd..0000000 --- a/src/data/amber_s/K.sgm +++ /dev/null @@ -1,7 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 1 0 0 0 0 0 1 1 - 0.000000 - 1 K 0 0 0 1 1 - K 1.000000 0.000000 diff --git a/src/data/amber_s/LEU.frg b/src/data/amber_s/LEU.frg deleted file mode 100644 index 047bff5..0000000 --- a/src/data/amber_s/LEU.frg +++ /dev/null @@ -1,40 +0,0 @@ -$LEU - 19 1 1 0 -LEU - 1 N N 1 1 0 1 1 -0.415700 0.000000 - 2 H H 0 0 0 1 1 0.271900 0.000000 - 3 CA CT 0 0 0 1 1 -0.051800 0.000000 - 4 HA H1 0 0 0 1 1 0.092200 0.000000 - 5 CB CT 0 0 0 1 1 -0.110200 0.000000 - 62HB HC 0 0 0 1 1 0.045700 0.000000 - 73HB HC 0 0 0 1 1 0.045700 0.000000 - 8 CG CT 0 0 0 1 1 0.353100 0.000000 - 9 HG HC 0 0 0 1 1 -0.036100 0.000000 - 10 CD1 CT 0 0 0 1 1 -0.412100 0.000000 - 112HD1 HC 0 0 0 1 1 0.100000 0.000000 - 123HD1 HC 0 0 0 1 1 0.100000 0.000000 - 134HD1 HC 0 0 0 1 1 0.100000 0.000000 - 14 CD2 CT 0 0 0 1 1 -0.412100 0.000000 - 152HD2 HC 0 0 0 1 1 0.100000 0.000000 - 163HD2 HC 0 0 0 1 1 0.100000 0.000000 - 174HD2 HC 0 0 0 1 1 0.100000 0.000000 - 18 C C 2 1 0 1 1 0.597300 0.000000 - 19 O O 0 0 0 1 1 -0.567900 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 5 - 9 8 - 10 8 - 11 10 - 12 10 - 13 10 - 14 8 - 15 14 - 16 14 - 17 14 - 18 3 - 19 18 diff --git a/src/data/amber_s/LEU.sgm b/src/data/amber_s/LEU.sgm deleted file mode 100644 index e1347ae..0000000 --- a/src/data/amber_s/LEU.sgm +++ /dev/null @@ -1,231 +0,0 @@ -# -$LEU - 4.600000 - 19 18 32 42 0 4 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT -0.051800 0.000000 - 4 HA 0 0 0 1 1 - H1 0.092200 0.000000 - 5 CB 0 0 0 1 1 - CT -0.110200 0.000000 - 62HB 0 0 0 1 1 - HC 0.045700 0.000000 - 73HB 0 0 0 1 1 - HC 0.045700 0.000000 - 8 CG 0 0 0 1 1 - CT 0.353100 0.000000 - 9 HG 0 0 0 1 1 - HC -0.036100 0.000000 - 10 CD1 0 0 0 1 1 - CT -0.412100 0.000000 - 112HD1 0 0 0 1 1 - HC 0.100000 0.000000 - 123HD1 0 0 0 1 1 - HC 0.100000 0.000000 - 134HD1 0 0 0 1 1 - HC 0.100000 0.000000 - 14 CD2 0 0 0 1 1 - CT -0.412100 0.000000 - 152HD2 0 0 0 1 1 - HC 0.100000 0.000000 - 163HD2 0 0 0 1 1 - HC 0.100000 0.000000 - 174HD2 0 0 0 1 1 - HC 0.100000 0.000000 - 18 C 2 1 0 1 1 - C 0.597300 0.000000 - 19 O 0 0 0 1 1 - O -0.567900 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 18 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 8 10 0 0 - 0.000000 0.00000E+00 - 11 8 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0.000000 0.00000E+00 - 35 9 8 14 16 0 0 - 0 0.000000 0.00000E+00 - 36 9 8 14 17 0 0 - 0 0.000000 0.00000E+00 - 37 5 8 14 15 0 0 - 0 0.000000 0.00000E+00 - 38 5 8 14 16 0 0 - 0 0.000000 0.00000E+00 - 39 5 8 14 17 0 0 - 0 0.000000 0.00000E+00 - 40 10 8 14 15 0 0 - 0 0.000000 0.00000E+00 - 41 10 8 14 16 0 0 - 0 0.000000 0.00000E+00 - 42 10 8 14 17 0 0 - 0 0.000000 0.00000E+00 - 1 5 3 18 1 0.152500 - 2 8 5 3 1 0.152500 - 3 10 8 5 3 0.152500 - 4 14 8 5 3 0.152500 diff --git a/src/data/amber_s/LEU_C.frg b/src/data/amber_s/LEU_C.frg deleted file mode 100644 index d55b6a9..0000000 --- a/src/data/amber_s/LEU_C.frg +++ /dev/null @@ -1,42 +0,0 @@ -$LEU_C - 20 1 1 0 -LEU_C - 1 N N 1 1 0 1 1 -0.382100 0.000000 - 2 H H 0 0 0 1 1 0.268100 0.000000 - 3 CA CT 0 0 0 1 1 -0.284700 0.000000 - 4 HA H1 0 0 0 1 1 0.134600 0.000000 - 5 CB CT 0 0 0 1 1 -0.246900 0.000000 - 62HB HC 0 0 0 1 1 0.097400 0.000000 - 73HB HC 0 0 0 1 1 0.097400 0.000000 - 8 CG CT 0 0 0 1 1 0.370600 0.000000 - 9 HG HC 0 0 0 1 1 -0.037400 0.000000 - 10 CD1 CT 0 0 0 1 1 -0.416300 0.000000 - 112HD1 HC 0 0 0 1 1 0.103800 0.000000 - 123HD1 HC 0 0 0 1 1 0.103800 0.000000 - 134HD1 HC 0 0 0 1 1 0.103800 0.000000 - 14 CD2 CT 0 0 0 1 1 -0.416300 0.000000 - 152HD2 HC 0 0 0 1 1 0.103800 0.000000 - 163HD2 HC 0 0 0 1 1 0.103800 0.000000 - 174HD2 HC 0 0 0 1 1 0.103800 0.000000 - 18 C C 0 1 0 1 1 0.832600 0.000000 - 19 O O2 0 0 0 1 1 -0.819900 0.000000 - 20 OXT O2 0 0 0 1 1 -0.819900 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 5 - 9 8 - 10 8 - 11 10 - 12 10 - 13 10 - 14 8 - 15 14 - 16 14 - 17 14 - 18 3 - 19 18 - 20 18 diff --git a/src/data/amber_s/LEU_C.sgm b/src/data/amber_s/LEU_C.sgm deleted file mode 100644 index bc3c9e1..0000000 --- a/src/data/amber_s/LEU_C.sgm +++ /dev/null @@ -1,243 +0,0 @@ -# -$LEU_C - 4.600000 - 20 19 34 45 1 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.382100 0.000000 - 2 H 0 0 0 1 1 - H 0.268100 0.000000 - 3 CA 0 0 0 1 1 - CT -0.284700 0.000000 - 4 HA 0 0 0 1 1 - H1 0.134600 0.000000 - 5 CB 0 0 0 1 1 - CT -0.246900 0.000000 - 62HB 0 0 0 1 1 - HC 0.097400 0.000000 - 73HB 0 0 0 1 1 - HC 0.097400 0.000000 - 8 CG 0 0 0 1 1 - CT 0.370600 0.000000 - 9 HG 0 0 0 1 1 - HC -0.037400 0.000000 - 10 CD1 0 0 0 1 1 - CT -0.416300 0.000000 - 112HD1 0 0 0 1 1 - HC 0.103800 0.000000 - 123HD1 0 0 0 1 1 - HC 0.103800 0.000000 - 134HD1 0 0 0 1 1 - HC 0.103800 0.000000 - 14 CD2 0 0 0 1 1 - CT -0.416300 0.000000 - 152HD2 0 0 0 1 1 - HC 0.103800 0.000000 - 163HD2 0 0 0 1 1 - HC 0.103800 0.000000 - 174HD2 0 0 0 1 1 - HC 0.103800 0.000000 - 18 C 0 1 0 1 1 - C 0.832600 0.000000 - 19 O 0 0 0 1 1 - O2 -0.819900 0.000000 - 20 OXT 0 0 0 1 1 - O2 -0.819900 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 18 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 8 10 0 0 - 0.000000 0.00000E+00 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10 12 0 0 - 0 0.000000 0.00000E+00 - 33 9 8 10 13 0 0 - 0 0.000000 0.00000E+00 - 34 14 8 10 11 0 0 - 0 0.000000 0.00000E+00 - 35 14 8 10 12 0 0 - 0 0.000000 0.00000E+00 - 36 14 8 10 13 0 0 - 0 0.000000 0.00000E+00 - 37 9 8 14 15 0 0 - 0 0.000000 0.00000E+00 - 38 9 8 14 16 0 0 - 0 0.000000 0.00000E+00 - 39 9 8 14 17 0 0 - 0 0.000000 0.00000E+00 - 40 5 8 14 15 0 0 - 0 0.000000 0.00000E+00 - 41 5 8 14 16 0 0 - 0 0.000000 0.00000E+00 - 42 5 8 14 17 0 0 - 0 0.000000 0.00000E+00 - 43 10 8 14 15 0 0 - 0 0.000000 0.00000E+00 - 44 10 8 14 16 0 0 - 0 0.000000 0.00000E+00 - 45 10 8 14 17 0 0 - 0 0.000000 0.00000E+00 - 1 3 19 18 20 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/LEU_N.frg b/src/data/amber_s/LEU_N.frg deleted file mode 100644 index f4d40ea..0000000 --- a/src/data/amber_s/LEU_N.frg +++ /dev/null @@ -1,44 +0,0 @@ -$LEU_N - 21 1 1 0 -LEU_N - 1 N N3 0 0 0 1 1 0.101000 0.000000 - 22H H 0 0 0 1 1 0.214800 0.000000 - 33H H 0 0 0 1 1 0.214800 0.000000 - 44H H 0 0 0 1 1 0.214800 0.000000 - 5 CA CT 0 0 0 1 1 0.010400 0.000000 - 6 HA HP 0 0 0 1 1 0.105300 0.000000 - 7 CB CT 0 0 0 1 1 -0.024400 0.000000 - 82HB HC 0 0 0 1 1 0.025600 0.000000 - 93HB HC 0 0 0 1 1 0.025600 0.000000 - 10 CG CT 0 0 0 1 1 0.342100 0.000000 - 11 HG HC 0 0 0 1 1 -0.038000 0.000000 - 12 CD1 CT 0 0 0 1 1 -0.410600 0.000000 - 132HD1 HC 0 0 0 1 1 0.098000 0.000000 - 143HD1 HC 0 0 0 1 1 0.098000 0.000000 - 154HD1 HC 0 0 0 1 1 0.098000 0.000000 - 16 CD2 CT 0 0 0 1 1 -0.410400 0.000000 - 172HD2 HC 0 0 0 1 1 0.098000 0.000000 - 183HD2 HC 0 0 0 1 1 0.098000 0.000000 - 194HD2 HC 0 0 0 1 1 0.098000 0.000000 - 20 C C 2 1 0 1 1 0.612300 0.000000 - 21 O O 0 0 0 1 1 -0.571300 0.000000 - 2 1 - 3 1 - 4 1 - 5 1 - 6 5 - 7 5 - 8 7 - 9 7 - 10 7 - 11 10 - 12 10 - 13 12 - 14 12 - 15 12 - 16 10 - 17 16 - 18 16 - 19 16 - 20 5 - 21 20 diff --git a/src/data/amber_s/LEU_N.sgm b/src/data/amber_s/LEU_N.sgm deleted file mode 100644 index 21eb395..0000000 --- a/src/data/amber_s/LEU_N.sgm +++ /dev/null @@ -1,257 +0,0 @@ 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- 48 11 14 17 20 0 0 - 0 0.000000 0.00000E+00 - 49 15 14 17 18 0 0 - 0 0.000000 0.00000E+00 - 50 15 14 17 19 0 0 - 0 0.000000 0.00000E+00 - 51 15 14 17 20 0 0 - 0 0.000000 0.00000E+00 - 52 16 14 17 18 0 0 - 0 0.000000 0.00000E+00 - 53 16 14 17 19 0 0 - 0 0.000000 0.00000E+00 - 54 16 14 17 20 0 0 - 0 0.000000 0.00000E+00 - 1 3 22 21 23 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/LYS_N.frg b/src/data/amber_s/LYS_N.frg deleted file mode 100644 index 62d4590..0000000 --- a/src/data/amber_s/LYS_N.frg +++ /dev/null @@ -1,50 +0,0 @@ -$LYS_N - 24 1 1 0 -LYS_N - 1 N N3 0 0 0 1 1 0.096600 0.000000 - 22H H 0 0 0 1 1 0.216500 0.000000 - 33H H 0 0 0 1 1 0.216500 0.000000 - 44H H 0 0 0 1 1 0.216500 0.000000 - 5 CA CT 0 0 0 1 1 -0.001500 0.000000 - 6 HA HP 0 0 0 1 1 0.118000 0.000000 - 7 CB CT 0 0 0 1 1 0.021200 0.000000 - 82HB HC 0 0 0 1 1 0.028300 0.000000 - 93HB HC 0 0 0 1 1 0.028300 0.000000 - 10 CG CT 0 0 0 1 1 -0.004800 0.000000 - 112HG HC 0 0 0 1 1 0.012100 0.000000 - 123HG HC 0 0 0 1 1 0.012100 0.000000 - 13 CD CT 0 0 0 1 1 -0.060800 0.000000 - 142HD HC 0 0 0 1 1 0.063300 0.000000 - 153HD HC 0 0 0 1 1 0.063300 0.000000 - 16 CE CT 0 0 0 1 1 -0.018100 0.000000 - 172HE HP 0 0 0 1 1 0.117100 0.000000 - 183HE HP 0 0 0 1 1 0.117100 0.000000 - 19 NZ N3 0 0 0 1 1 -0.376400 0.000000 - 202HZ H 0 0 0 1 1 0.338200 0.000000 - 213HZ H 0 0 0 1 1 0.338200 0.000000 - 224HZ H 0 0 0 1 1 0.338200 0.000000 - 23 C C 2 1 0 1 1 0.721400 0.000000 - 24 O O 0 0 0 1 1 -0.601300 0.000000 - 2 1 - 3 1 - 4 1 - 5 1 - 6 5 - 7 5 - 8 7 - 9 7 - 10 7 - 11 10 - 12 10 - 13 10 - 14 13 - 15 13 - 16 13 - 17 16 - 18 16 - 19 16 - 20 19 - 21 19 - 22 19 - 23 5 - 24 23 diff --git a/src/data/amber_s/LYS_N.sgm b/src/data/amber_s/LYS_N.sgm deleted file mode 100644 index c7da530..0000000 --- a/src/data/amber_s/LYS_N.sgm +++ /dev/null @@ -1,299 +0,0 @@ -# -$LYS_N - 4.600000 - 24 23 43 57 0 0 1 1 - 0.000000 - 1 N 0 0 0 1 1 - N3 0.096600 0.000000 - 22H 0 0 0 1 1 - H 0.216500 0.000000 - 33H 0 0 0 1 1 - H 0.216500 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b/src/data/amber_s/Li.frg deleted file mode 100644 index 6f6e9a7..0000000 --- a/src/data/amber_s/Li.frg +++ /dev/null @@ -1,8 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$Li - 1 1 1 0 -Li - 1Li Li 0 0 0 1 1 1.000000 0.000000 diff --git a/src/data/amber_s/MET.frg b/src/data/amber_s/MET.frg deleted file mode 100644 index d278212..0000000 --- a/src/data/amber_s/MET.frg +++ /dev/null @@ -1,36 +0,0 @@ -$MET - 17 1 1 0 -MET - 1 N N 1 1 0 1 1 -0.415700 0.000000 - 2 H H 0 0 0 1 1 0.271900 0.000000 - 3 CA CT 0 0 0 1 1 -0.023700 0.000000 - 4 HA H1 0 0 0 1 1 0.088000 0.000000 - 5 CB CT 0 0 0 1 1 0.034200 0.000000 - 62HB HC 0 0 0 1 1 0.024100 0.000000 - 73HB HC 0 0 0 1 1 0.024100 0.000000 - 8 CG CT 0 0 0 1 1 0.001800 0.000000 - 92HG H1 0 0 0 1 1 0.044000 0.000000 - 103HG H1 0 0 0 1 1 0.044000 0.000000 - 11 SD S 0 0 0 1 1 -0.273700 0.000000 - 12 CE CT 0 0 0 1 1 -0.053600 0.000000 - 132HE H1 0 0 0 1 1 0.068400 0.000000 - 143HE H1 0 0 0 1 1 0.068400 0.000000 - 154HE H1 0 0 0 1 1 0.068400 0.000000 - 16 C C 2 1 0 1 1 0.597300 0.000000 - 17 O O 0 0 0 1 1 -0.567900 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 5 - 9 8 - 10 8 - 11 8 - 12 11 - 13 12 - 14 12 - 15 12 - 16 3 - 17 16 diff --git a/src/data/amber_s/MET.sgm b/src/data/amber_s/MET.sgm deleted file mode 100644 index fea25c0..0000000 --- a/src/data/amber_s/MET.sgm +++ /dev/null @@ -1,189 +0,0 @@ -# -$MET - 4.600000 - 17 16 27 30 0 4 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT -0.023700 0.000000 - 4 HA 0 0 0 1 1 - H1 0.088000 0.000000 - 5 CB 0 0 0 1 1 - CT 0.034200 0.000000 - 62HB 0 0 0 1 1 - HC 0.024100 0.000000 - 73HB 0 0 0 1 1 - HC 0.024100 0.000000 - 8 CG 0 0 0 1 1 - CT 0.001800 0.000000 - 92HG 0 0 0 1 1 - H1 0.044000 0.000000 - 103HG 0 0 0 1 1 - H1 0.044000 0.000000 - 11 SD 0 0 0 1 1 - S -0.273700 0.000000 - 12 CE 0 0 0 1 1 - CT -0.053600 0.000000 - 132HE 0 0 0 1 1 - H1 0.068400 0.000000 - 143HE 0 0 0 1 1 - H1 0.068400 0.000000 - 154HE 0 0 0 1 1 - H1 0.068400 0.000000 - 16 C 2 1 0 1 1 - C 0.597300 0.000000 - 17 O 0 0 0 1 1 - O -0.567900 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 16 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 8 10 0 0 - 0.000000 0.00000E+00 - 11 8 11 0 0 - 0.000000 0.00000E+00 - 12 11 12 0 0 - 0.000000 0.00000E+00 - 13 12 13 0 0 - 0.000000 0.00000E+00 - 14 12 14 0 0 - 0.000000 0.00000E+00 - 15 12 15 0 0 - 0.000000 0.00000E+00 - 16 16 17 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 16 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 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- 0 0.000000 0.00000E+00 - 5 1 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 1 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 7 4 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 10 16 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 11 16 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 12 16 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 13 1 3 16 17 0 0 - 0 0.000000 0.00000E+00 - 14 4 3 16 17 0 0 - 0 0.000000 0.00000E+00 - 15 5 3 16 17 0 0 - 0 0.000000 0.00000E+00 - 16 3 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 17 3 5 8 10 0 0 - 0 0.000000 0.00000E+00 - 18 3 5 8 11 0 0 - 0 0.000000 0.00000E+00 - 19 6 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 20 6 5 8 10 0 0 - 0 0.000000 0.00000E+00 - 21 6 5 8 11 0 0 - 0 0.000000 0.00000E+00 - 22 7 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 23 7 5 8 10 0 0 - 0 0.000000 0.00000E+00 - 24 7 5 8 11 0 0 - 0 0.000000 0.00000E+00 - 25 5 8 11 12 0 0 - 0 0.000000 0.00000E+00 - 26 9 8 11 12 0 0 - 0 0.000000 0.00000E+00 - 27 10 8 11 12 0 0 - 0 0.000000 0.00000E+00 - 28 8 11 12 13 0 0 - 0 0.000000 0.00000E+00 - 29 8 11 12 14 0 0 - 0 0.000000 0.00000E+00 - 30 8 11 12 15 0 0 - 0 0.000000 0.00000E+00 - 1 5 3 16 1 0.152500 - 2 8 5 3 1 0.152500 - 3 11 8 5 3 0.181000 - 4 12 11 8 5 0.181000 diff --git a/src/data/amber_s/MET_C.frg b/src/data/amber_s/MET_C.frg deleted file mode 100644 index ea5407c..0000000 --- a/src/data/amber_s/MET_C.frg +++ /dev/null @@ -1,38 +0,0 @@ -$MET_C - 18 1 1 0 -MET_C - 1 N N 1 1 0 1 1 -0.382100 0.000000 - 2 H H 0 0 0 1 1 0.268100 0.000000 - 3 CA CT 0 0 0 1 1 -0.259700 0.000000 - 4 HA H1 0 0 0 1 1 0.127700 0.000000 - 5 CB CT 0 0 0 1 1 -0.023600 0.000000 - 62HB HC 0 0 0 1 1 0.048000 0.000000 - 73HB HC 0 0 0 1 1 0.048000 0.000000 - 8 CG CT 0 0 0 1 1 0.049200 0.000000 - 92HG H1 0 0 0 1 1 0.031700 0.000000 - 103HG H1 0 0 0 1 1 0.031700 0.000000 - 11 SD S 0 0 0 1 1 -0.269200 0.000000 - 12 CE CT 0 0 0 1 1 -0.037600 0.000000 - 132HE H1 0 0 0 1 1 0.062500 0.000000 - 143HE H1 0 0 0 1 1 0.062500 0.000000 - 154HE H1 0 0 0 1 1 0.062500 0.000000 - 16 C C 0 1 0 1 1 0.801300 0.000000 - 17 O O2 0 0 0 1 1 -0.810500 0.000000 - 18 OXT O2 0 0 0 1 1 -0.810500 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 5 - 9 8 - 10 8 - 11 8 - 12 11 - 13 12 - 14 12 - 15 12 - 16 3 - 17 16 - 18 16 diff --git a/src/data/amber_s/MET_C.sgm b/src/data/amber_s/MET_C.sgm deleted file mode 100644 index e57409a..0000000 --- a/src/data/amber_s/MET_C.sgm +++ /dev/null @@ -1,201 +0,0 @@ -# -$MET_C - 4.600000 - 18 17 29 33 1 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.382100 0.000000 - 2 H 0 0 0 1 1 - H 0.268100 0.000000 - 3 CA 0 0 0 1 1 - CT -0.259700 0.000000 - 4 HA 0 0 0 1 1 - H1 0.127700 0.000000 - 5 CB 0 0 0 1 1 - CT -0.023600 0.000000 - 62HB 0 0 0 1 1 - HC 0.048000 0.000000 - 73HB 0 0 0 1 1 - HC 0.048000 0.000000 - 8 CG 0 0 0 1 1 - CT 0.049200 0.000000 - 92HG 0 0 0 1 1 - H1 0.031700 0.000000 - 103HG 0 0 0 1 1 - H1 0.031700 0.000000 - 11 SD 0 0 0 1 1 - S -0.269200 0.000000 - 12 CE 0 0 0 1 1 - CT -0.037600 0.000000 - 132HE 0 0 0 1 1 - H1 0.062500 0.000000 - 143HE 0 0 0 1 1 - H1 0.062500 0.000000 - 154HE 0 0 0 1 1 - H1 0.062500 0.000000 - 16 C 0 1 0 1 1 - C 0.801300 0.000000 - 17 O 0 0 0 1 1 - O2 -0.810500 0.000000 - 18 OXT 0 0 0 1 1 - O2 -0.810500 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 16 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 8 10 0 0 - 0.000000 0.00000E+00 - 11 8 11 0 0 - 0.000000 0.00000E+00 - 12 11 12 0 0 - 0.000000 0.00000E+00 - 13 12 13 0 0 - 0.000000 0.00000E+00 - 14 12 14 0 0 - 0.000000 0.00000E+00 - 15 12 15 0 0 - 0.000000 0.00000E+00 - 16 16 17 0 0 - 0.000000 0.00000E+00 - 17 16 18 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 16 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 6 4 3 16 0 0 - 0.000000 0.00000E+00 - 7 5 3 16 0 0 - 0.000000 0.00000E+00 - 8 3 5 6 0 0 - 0.000000 0.00000E+00 - 9 3 5 7 0 0 - 0.000000 0.00000E+00 - 10 3 5 8 0 0 - 0.000000 0.00000E+00 - 11 6 5 7 0 0 - 0.000000 0.00000E+00 - 12 6 5 8 0 0 - 0.000000 0.00000E+00 - 13 7 5 8 0 0 - 0.000000 0.00000E+00 - 14 5 8 9 0 0 - 0.000000 0.00000E+00 - 15 5 8 10 0 0 - 0.000000 0.00000E+00 - 16 5 8 11 0 0 - 0.000000 0.00000E+00 - 17 9 8 10 0 0 - 0.000000 0.00000E+00 - 18 9 8 11 0 0 - 0.000000 0.00000E+00 - 19 10 8 11 0 0 - 0.000000 0.00000E+00 - 20 8 11 12 0 0 - 0.000000 0.00000E+00 - 21 11 12 13 0 0 - 0.000000 0.00000E+00 - 22 11 12 14 0 0 - 0.000000 0.00000E+00 - 23 11 12 15 0 0 - 0.000000 0.00000E+00 - 24 13 12 14 0 0 - 0.000000 0.00000E+00 - 25 13 12 15 0 0 - 0.000000 0.00000E+00 - 26 14 12 15 0 0 - 0.000000 0.00000E+00 - 27 3 16 17 0 0 - 0.000000 0.00000E+00 - 28 3 16 18 0 0 - 0.000000 0.00000E+00 - 29 17 16 18 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 4 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 3 5 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 3 16 0 0 - 0 0.000000 0.00000E+00 - 4 1 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 5 1 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 1 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 7 4 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 10 16 3 5 6 0 0 - 0 0.000000 0.00000E+00 - 11 16 3 5 7 0 0 - 0 0.000000 0.00000E+00 - 12 16 3 5 8 0 0 - 0 0.000000 0.00000E+00 - 13 4 3 16 18 0 0 - 0 0.000000 0.00000E+00 - 14 1 3 16 18 0 0 - 0 0.000000 0.00000E+00 - 15 1 3 16 17 0 0 - 0 0.000000 0.00000E+00 - 16 4 3 16 17 0 0 - 0 0.000000 0.00000E+00 - 17 5 3 16 17 0 0 - 0 0.000000 0.00000E+00 - 18 5 3 16 18 0 0 - 0 0.000000 0.00000E+00 - 19 3 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 20 3 5 8 10 0 0 - 0 0.000000 0.00000E+00 - 21 3 5 8 11 0 0 - 0 0.000000 0.00000E+00 - 22 6 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 23 6 5 8 10 0 0 - 0 0.000000 0.00000E+00 - 24 6 5 8 11 0 0 - 0 0.000000 0.00000E+00 - 25 7 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 26 7 5 8 10 0 0 - 0 0.000000 0.00000E+00 - 27 7 5 8 11 0 0 - 0 0.000000 0.00000E+00 - 28 5 8 11 12 0 0 - 0 0.000000 0.00000E+00 - 29 9 8 11 12 0 0 - 0 0.000000 0.00000E+00 - 30 10 8 11 12 0 0 - 0 0.000000 0.00000E+00 - 31 8 11 12 13 0 0 - 0 0.000000 0.00000E+00 - 32 8 11 12 14 0 0 - 0 0.000000 0.00000E+00 - 33 8 11 12 15 0 0 - 0 0.000000 0.00000E+00 - 1 3 17 16 18 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/MET_N.frg b/src/data/amber_s/MET_N.frg deleted file mode 100644 index 126daff..0000000 --- a/src/data/amber_s/MET_N.frg +++ /dev/null @@ -1,40 +0,0 @@ -$MET_N - 19 1 1 0 -MET_N - 1 N N3 0 0 0 1 1 0.159200 0.000000 - 22H H 0 0 0 1 1 0.198400 0.000000 - 33H H 0 0 0 1 1 0.198400 0.000000 - 44H H 0 0 0 1 1 0.198400 0.000000 - 5 CA CT 0 0 0 1 1 0.022100 0.000000 - 6 HA HP 0 0 0 1 1 0.111600 0.000000 - 7 CB CT 0 0 0 1 1 0.086500 0.000000 - 82HB HC 0 0 0 1 1 0.012500 0.000000 - 93HB HC 0 0 0 1 1 0.012500 0.000000 - 10 CG CT 0 0 0 1 1 0.033400 0.000000 - 112HG H1 0 0 0 1 1 0.029200 0.000000 - 123HG H1 0 0 0 1 1 0.029200 0.000000 - 13 SD S 0 0 0 1 1 -0.277400 0.000000 - 14 CE CT 0 0 0 1 1 -0.034100 0.000000 - 152HE H1 0 0 0 1 1 0.059700 0.000000 - 163HE H1 0 0 0 1 1 0.059700 0.000000 - 174HE H1 0 0 0 1 1 0.059700 0.000000 - 18 C C 2 1 0 1 1 0.612300 0.000000 - 19 O O 0 0 0 1 1 -0.571300 0.000000 - 2 1 - 3 1 - 4 1 - 5 1 - 6 5 - 7 5 - 8 7 - 9 7 - 10 7 - 11 10 - 12 10 - 13 10 - 14 13 - 15 14 - 16 14 - 17 14 - 18 5 - 19 18 diff --git a/src/data/amber_s/MET_N.sgm b/src/data/amber_s/MET_N.sgm deleted file mode 100644 index 066b78f..0000000 --- a/src/data/amber_s/MET_N.sgm +++ /dev/null @@ -1,215 +0,0 @@ -# -$MET_N - 4.600000 - 19 18 32 36 0 0 1 1 - 0.000000 - 1 N 0 0 0 1 1 - N3 0.159200 0.000000 - 22H 0 0 0 1 1 - H 0.198400 0.000000 - 33H 0 0 0 1 1 - H 0.198400 0.000000 - 44H 0 0 0 1 1 - H 0.198400 0.000000 - 5 CA 0 0 0 1 1 - CT 0.022100 0.000000 - 6 HA 0 0 0 1 1 - HP 0.111600 0.000000 - 7 CB 0 0 0 1 1 - CT 0.086500 0.000000 - 82HB 0 0 0 1 1 - HC 0.012500 0.000000 - 93HB 0 0 0 1 1 - HC 0.012500 0.000000 - 10 CG 0 0 0 1 1 - CT 0.033400 0.000000 - 112HG 0 0 0 1 1 - H1 0.029200 0.000000 - 123HG 0 0 0 1 1 - H1 0.029200 0.000000 - 13 SD 0 0 0 1 1 - S -0.277400 0.000000 - 14 CE 0 0 0 1 1 - CT -0.034100 0.000000 - 152HE 0 0 0 1 1 - H1 0.059700 0.000000 - 163HE 0 0 0 1 1 - H1 0.059700 0.000000 - 174HE 0 0 0 1 1 - H1 0.059700 0.000000 - 18 C 2 1 0 1 1 - C 0.612300 0.000000 - 19 O 0 0 0 1 1 - O -0.571300 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 5 0 0 - 0.000000 0.00000E+00 - 5 5 6 0 0 - 0.000000 0.00000E+00 - 6 5 7 0 0 - 0.000000 0.00000E+00 - 7 5 18 0 0 - 0.000000 0.00000E+00 - 8 7 8 0 0 - 0.000000 0.00000E+00 - 9 7 9 0 0 - 0.000000 0.00000E+00 - 10 7 10 0 0 - 0.000000 0.00000E+00 - 11 10 11 0 0 - 0.000000 0.00000E+00 - 12 10 12 0 0 - 0.000000 0.00000E+00 - 13 10 13 0 0 - 0.000000 0.00000E+00 - 14 13 14 0 0 - 0.000000 0.00000E+00 - 15 14 15 0 0 - 0.000000 0.00000E+00 - 16 14 16 0 0 - 0.000000 0.00000E+00 - 17 14 17 0 0 - 0.000000 0.00000E+00 - 18 18 19 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 2 1 5 0 0 - 0.000000 0.00000E+00 - 4 3 1 4 0 0 - 0.000000 0.00000E+00 - 5 3 1 5 0 0 - 0.000000 0.00000E+00 - 6 4 1 5 0 0 - 0.000000 0.00000E+00 - 7 1 5 6 0 0 - 0.000000 0.00000E+00 - 8 1 5 7 0 0 - 0.000000 0.00000E+00 - 9 1 5 18 0 0 - 0.000000 0.00000E+00 - 10 6 5 7 0 0 - 0.000000 0.00000E+00 - 11 6 5 18 0 0 - 0.000000 0.00000E+00 - 12 7 5 18 0 0 - 0.000000 0.00000E+00 - 13 5 7 8 0 0 - 0.000000 0.00000E+00 - 14 5 7 9 0 0 - 0.000000 0.00000E+00 - 15 5 7 10 0 0 - 0.000000 0.00000E+00 - 16 8 7 9 0 0 - 0.000000 0.00000E+00 - 17 8 7 10 0 0 - 0.000000 0.00000E+00 - 18 9 7 10 0 0 - 0.000000 0.00000E+00 - 19 7 10 11 0 0 - 0.000000 0.00000E+00 - 20 7 10 12 0 0 - 0.000000 0.00000E+00 - 21 7 10 13 0 0 - 0.000000 0.00000E+00 - 22 11 10 12 0 0 - 0.000000 0.00000E+00 - 23 11 10 13 0 0 - 0.000000 0.00000E+00 - 24 12 10 13 0 0 - 0.000000 0.00000E+00 - 25 10 13 14 0 0 - 0.000000 0.00000E+00 - 26 13 14 15 0 0 - 0.000000 0.00000E+00 - 27 13 14 16 0 0 - 0.000000 0.00000E+00 - 28 13 14 17 0 0 - 0.000000 0.00000E+00 - 29 15 14 16 0 0 - 0.000000 0.00000E+00 - 30 15 14 17 0 0 - 0.000000 0.00000E+00 - 31 16 14 17 0 0 - 0.000000 0.00000E+00 - 32 5 18 19 0 0 - 0.000000 0.00000E+00 - 1 2 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 5 18 0 0 - 0 0.000000 0.00000E+00 - 4 3 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 5 3 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 3 1 5 18 0 0 - 0 0.000000 0.00000E+00 - 7 4 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 1 5 18 0 0 - 0 0.000000 0.00000E+00 - 10 1 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 11 1 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 12 1 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 13 6 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 14 6 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 15 6 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 16 18 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 17 18 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 18 18 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 19 1 5 18 19 0 0 - 0 0.000000 0.00000E+00 - 20 6 5 18 19 0 0 - 0 0.000000 0.00000E+00 - 21 7 5 18 19 0 0 - 0 0.000000 0.00000E+00 - 22 5 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 23 5 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 24 5 7 10 13 0 0 - 0 0.000000 0.00000E+00 - 25 8 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 26 8 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 27 8 7 10 13 0 0 - 0 0.000000 0.00000E+00 - 28 9 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 29 9 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 30 9 7 10 13 0 0 - 0 0.000000 0.00000E+00 - 31 7 10 13 14 0 0 - 0 0.000000 0.00000E+00 - 32 11 10 13 14 0 0 - 0 0.000000 0.00000E+00 - 33 12 10 13 14 0 0 - 0 0.000000 0.00000E+00 - 34 10 13 14 15 0 0 - 0 0.000000 0.00000E+00 - 35 10 13 14 16 0 0 - 0 0.000000 0.00000E+00 - 36 10 13 14 17 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/MG.frg b/src/data/amber_s/MG.frg deleted file mode 100644 index 2cc4454..0000000 --- a/src/data/amber_s/MG.frg +++ /dev/null @@ -1,8 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$MG - 1 1 1 0 -MG - 1Mg Mg 0 0 0 1 1 2.000000 0.000000 diff --git a/src/data/amber_s/NME.frg b/src/data/amber_s/NME.frg deleted file mode 100644 index 98f1baf..0000000 --- a/src/data/amber_s/NME.frg +++ /dev/null @@ -1,14 +0,0 @@ -$NME - 6 1 1 0 -NME - 1 N N 1 1 0 1 1 -0.415700 0.000000 - 2 H H 0 0 0 1 1 0.271900 0.000000 - 3 CH3 CT 0 0 0 1 1 -0.149000 0.000000 - 42HH3 H1 0 0 0 1 1 0.097600 0.000000 - 53HH3 H1 0 0 0 1 1 0.097600 0.000000 - 64HH3 H1 0 0 0 1 1 0.097600 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 3 diff --git a/src/data/amber_s/NME_C.sgm b/src/data/amber_s/NME_C.sgm deleted file mode 100644 index 8364253..0000000 --- a/src/data/amber_s/NME_C.sgm +++ /dev/null @@ -1,47 +0,0 @@ -# -$NME_C - 4.600000 - 6 5 7 3 0 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT -0.149000 0.000000 - 42HA 0 0 0 1 1 - H1 0.097600 0.000000 - 53HA 0 0 0 1 1 - H1 0.097600 0.000000 - 64HA 0 0 0 1 1 - H1 0.097600 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 6 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 6 0 0 - 0.000000 0.00000E+00 - 5 4 3 5 0 0 - 0.000000 0.00000E+00 - 6 4 3 6 0 0 - 0.000000 0.00000E+00 - 7 5 3 6 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 4 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 3 5 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 3 6 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/Na.frg b/src/data/amber_s/Na.frg deleted file mode 100644 index 1fa649a..0000000 --- a/src/data/amber_s/Na.frg +++ /dev/null @@ -1,8 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$Na - 1 1 1 0 -Na - 1Na Na 0 0 0 1 1 1.000000 0.000000 diff --git a/src/data/amber_s/Na.sgm b/src/data/amber_s/Na.sgm deleted file mode 100644 index a6249ff..0000000 --- a/src/data/amber_s/Na.sgm +++ /dev/null @@ -1,7 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 1 0 0 0 0 0 1 1 - 0.000000 - 1Na 0 0 0 1 1 - Na 1.000000 0.000000 diff --git a/src/data/amber_s/PHE.frg b/src/data/amber_s/PHE.frg deleted file mode 100644 index 091a13d..0000000 --- a/src/data/amber_s/PHE.frg +++ /dev/null @@ -1,31 +0,0 @@ -$PHE - 20 1 1 0 -PHE - 1 N N 1 1 0 1 1 -0.415700 0.000000 - 2 H H 0 0 0 1 1 0.271900 0.000000 - 3 CA CT 0 0 0 1 1 -0.002400 0.000000 - 4 HA H1 0 0 0 1 1 0.097800 0.000000 - 5 CB CT 0 0 0 1 1 -0.034300 0.000000 - 62HB HC 0 0 0 1 1 0.029500 0.000000 - 73HB HC 0 0 0 1 1 0.029500 0.000000 - 8 CG CA 0 1 0 1 1 0.011800 0.000000 - 9 CD1 CA 0 1 0 1 1 -0.125600 0.000000 - 10 HD1 HA 0 0 0 1 1 0.133000 0.000000 - 11 CE1 CA 0 1 0 1 1 -0.170400 0.000000 - 12 HE1 HA 0 0 0 1 1 0.143000 0.000000 - 13 CZ CA 0 1 0 1 1 -0.107200 0.000000 - 14 HZ HA 0 0 0 1 1 0.129700 0.000000 - 15 CE2 CA 0 1 0 1 1 -0.170400 0.000000 - 16 HE2 HA 0 0 0 1 1 0.143000 0.000000 - 17 CD2 CA 0 1 0 1 1 -0.125600 0.000000 - 18 HD2 HA 0 0 0 1 1 0.133000 0.000000 - 19 C C 2 1 0 1 1 0.597300 0.000000 - 20 O O 0 0 0 1 1 -0.567900 0.000000 - 2 1 3 19 20 - 4 3 5 8 9 11 13 15 17 8 - 6 5 7 - 9 10 - 11 12 - 13 14 - 15 16 - 17 18 diff --git a/src/data/amber_s/PHE.sgm b/src/data/amber_s/PHE.sgm deleted file mode 100644 index e16237b..0000000 --- a/src/data/amber_s/PHE.sgm +++ /dev/null @@ -1,258 +0,0 @@ -# -$PHE - 4.600000 - 20 20 32 45 6 7 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT -0.002400 0.000000 - 4 HA 0 0 0 1 1 - H1 0.097800 0.000000 - 5 CB 0 0 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0.000000 0.00000E+00 - 45 10 9 12 14 0 0 - 0 0.000000 0.00000E+00 - 46 11 9 12 1 0 0 - 0 0.000000 0.00000E+00 - 47 11 9 12 13 0 0 - 0 0.000000 0.00000E+00 - 48 11 9 12 14 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/RA.frg b/src/data/amber_s/RA.frg deleted file mode 100644 index 150a439..0000000 --- a/src/data/amber_s/RA.frg +++ /dev/null @@ -1,72 +0,0 @@ -#R-ADENOSINE - with 5' - phosphate group and 3' - O(minus) group -$RA - 33 1 1 0 -R-ADEN - 1 P P 3 0 0 1 1 1.166200 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776000 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776000 0.000000 - 4 O5* OS 0 0 0 1 1 -0.498900 0.000000 - 5 C5* CT 0 0 0 1 1 0.055800 0.000000 - 62H5* H1 0 0 0 1 1 0.067900 0.000000 - 73H5* H1 0 0 0 1 1 0.067900 0.000000 - 8 C4* CT 0 0 0 1 1 0.106500 0.000000 - 9 H4* H1 0 0 0 1 1 0.117400 0.000000 - 10 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 11 C1* CT 0 0 0 1 1 0.039400 0.000000 - 12 H1* H2 0 0 0 1 1 0.200700 0.000000 - 13 N9 N* 0 1 0 1 1 -0.025100 0.000000 - 14 C8 CK 0 1 0 1 1 0.200600 0.000000 - 15 H8 H5 0 0 0 1 1 0.155300 0.000000 - 16 N7 NB 0 0 0 1 1 -0.607300 0.000000 - 17 C5 CB 0 0 0 1 1 0.051500 0.000000 - 18 C6 CA 0 1 0 1 1 0.700900 0.000000 - 19 N6 N2 0 1 0 1 1 -0.901900 0.000000 - 202H6 H 0 0 0 1 1 0.411500 0.000000 - 213H6 H 0 0 0 1 1 0.411500 0.000000 - 22 N1 NC 0 0 0 1 1 -0.761500 0.000000 - 23 C2 CQ 0 1 0 1 1 0.587500 0.000000 - 24 H2 H5 0 0 0 1 1 0.047300 0.000000 - 25 N3 NC 0 0 0 1 1 -0.699700 0.000000 - 26 C4 CB 0 0 0 1 1 0.305300 0.000000 - 27 C3* CT 0 0 0 1 1 0.202200 0.000000 - 28 H3* H1 0 0 0 1 1 0.061500 0.000000 - 29 C2* CT 0 0 0 1 1 0.067000 0.000000 - 302H2* H1 0 0 0 1 1 0.097200 0.000000 - 31 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 323HO* HO 0 0 0 1 1 0.418600 0.000000 - 33 O3* OS 3 0 0 1 1 -0.524600 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 17 18 - 18 19 - 19 20 - 19 21 - 18 22 - 22 23 - 23 24 - 23 25 - 25 26 - 8 27 - 27 28 - 27 29 - 29 30 - 29 31 - 31 32 - 27 33 - 11 29 - 17 26 - 13 26 diff --git a/src/data/amber_s/RA_3.frg b/src/data/amber_s/RA_3.frg deleted file mode 100644 index 18e5185..0000000 --- a/src/data/amber_s/RA_3.frg +++ /dev/null @@ -1,74 +0,0 @@ -#R-ADENOSINE - with 5' - phosphate group and 3' - OH group -$RA3 - 34 1 1 0 -R-ADEN - 1 P P 3 0 0 1 1 1.166200 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776000 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776000 0.000000 - 4 O5* OS 0 0 0 1 1 -0.498900 0.000000 - 5 C5* CT 0 0 0 1 1 0.055800 0.000000 - 62H5* H1 0 0 0 1 1 0.067900 0.000000 - 73H5* H1 0 0 0 1 1 0.067900 0.000000 - 8 C4* CT 0 0 0 1 1 0.106500 0.000000 - 9 H4* H1 0 0 0 1 1 0.117400 0.000000 - 10 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 11 C1* CT 0 0 0 1 1 0.039400 0.000000 - 12 H1* H2 0 0 0 1 1 0.200700 0.000000 - 13 N9 N* 0 1 0 1 1 -0.025100 0.000000 - 14 C8 CK 0 1 0 1 1 0.200600 0.000000 - 15 H8 H5 0 0 0 1 1 0.155300 0.000000 - 16 N7 NB 0 0 0 1 1 -0.607300 0.000000 - 17 C5 CB 0 0 0 1 1 0.051500 0.000000 - 18 C6 CA 0 1 0 1 1 0.700900 0.000000 - 19 N6 N2 0 1 0 1 1 -0.901900 0.000000 - 202H6 H 0 0 0 1 1 0.411500 0.000000 - 213H6 H 0 0 0 1 1 0.411500 0.000000 - 22 N1 NC 0 0 0 1 1 -0.761500 0.000000 - 23 C2 CQ 0 1 0 1 1 0.587500 0.000000 - 24 H2 H5 0 0 0 1 1 0.047300 0.000000 - 25 N3 NC 0 0 0 1 1 -0.699700 0.000000 - 26 C4 CB 0 0 0 1 1 0.305300 0.000000 - 27 C3* CT 0 0 0 1 1 0.202200 0.000000 - 28 H3* H1 0 0 0 1 1 0.061500 0.000000 - 29 C2* CT 0 0 0 1 1 0.067000 0.000000 - 302H2* H1 0 0 0 1 1 0.097200 0.000000 - 31 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 323HO* HO 0 0 0 1 1 0.418600 0.000000 - 33 O3* OH 0 0 0 1 1 -0.654100 0.000000 - 34 H3T HO 0 0 0 1 1 0.437600 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 17 18 - 18 19 - 19 20 - 19 21 - 18 22 - 22 23 - 23 24 - 23 25 - 25 26 - 8 27 - 27 28 - 27 29 - 29 30 - 29 31 - 31 32 - 27 33 - 33 34 - 11 29 - 17 26 - 13 26 diff --git a/src/data/amber_s/RA_5.frg b/src/data/amber_s/RA_5.frg deleted file mode 100644 index c341406..0000000 --- a/src/data/amber_s/RA_5.frg +++ /dev/null @@ -1,68 +0,0 @@ -#R-ADENOSINE - with 5' - OH end group and 3' - O(minus) -$RA5 - 31 1 1 0 -R-ADEN - 1 H5T HO 0 0 0 1 1 0.429500 0.000000 - 2 O5* OH 0 0 0 1 1 -0.622300 0.000000 - 3 C5* CT 0 0 0 1 1 0.055800 0.000000 - 42H5* H1 0 0 0 1 1 0.067900 0.000000 - 53H5* H1 0 0 0 1 1 0.067900 0.000000 - 6 C4* CT 0 0 0 1 1 0.106500 0.000000 - 7 H4* H1 0 0 0 1 1 0.117400 0.000000 - 8 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 9 C1* CT 0 0 0 1 1 0.039400 0.000000 - 10 H1* H2 0 0 0 1 1 0.200700 0.000000 - 11 N9 N* 0 1 0 1 1 -0.025100 0.000000 - 12 C8 CK 0 1 0 1 1 0.200600 0.000000 - 13 H8 H5 0 0 0 1 1 0.155300 0.000000 - 14 N7 NB 0 0 0 1 1 -0.607300 0.000000 - 15 C5 CB 0 0 0 1 1 0.051500 0.000000 - 16 C6 CA 0 1 0 1 1 0.700900 0.000000 - 17 N6 N2 0 1 0 1 1 -0.901900 0.000000 - 182H6 H 0 0 0 1 1 0.411500 0.000000 - 193H6 H 0 0 0 1 1 0.411500 0.000000 - 20 N1 NC 0 0 0 1 1 -0.761500 0.000000 - 21 C2 CQ 0 1 0 1 1 0.587500 0.000000 - 22 H2 H5 0 0 0 1 1 0.047300 0.000000 - 23 N3 NC 0 0 0 1 1 -0.699700 0.000000 - 24 C4 CB 0 0 0 1 1 0.305300 0.000000 - 25 C3* CT 0 0 0 1 1 0.202200 0.000000 - 26 H3* H1 0 0 0 1 1 0.061500 0.000000 - 27 C2* CT 0 0 0 1 1 0.067000 0.000000 - 282H2* H1 0 0 0 1 1 0.097200 0.000000 - 29 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 303HO* HO 0 0 0 1 1 0.418600 0.000000 - 31 O3* OS 3 0 0 1 1 -0.524600 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 15 16 - 16 17 - 17 18 - 17 19 - 16 20 - 20 21 - 21 22 - 21 23 - 23 24 - 6 25 - 25 26 - 25 27 - 27 28 - 27 29 - 29 30 - 25 31 - 9 27 - 15 24 - 11 24 diff --git a/src/data/amber_s/RA_M.frg b/src/data/amber_s/RA_M.frg deleted file mode 100644 index c40943a..0000000 --- a/src/data/amber_s/RA_M.frg +++ /dev/null @@ -1,70 +0,0 @@ -#R-ADENOSINE - with 5' - OH group and 3' - OH group -$RAN - 32 1 1 0 -R-ADEN - 1 H5T HO 0 0 0 1 1 0.429500 0.000000 - 2 O5* OH 0 0 0 1 1 -0.622300 0.000000 - 3 C5* CT 0 0 0 1 1 0.055800 0.000000 - 42H5* H1 0 0 0 1 1 0.067900 0.000000 - 53H5* H1 0 0 0 1 1 0.067900 0.000000 - 6 C4* CT 0 0 0 1 1 0.106500 0.000000 - 7 H4* H1 0 0 0 1 1 0.117400 0.000000 - 8 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 9 C1* CT 0 0 0 1 1 0.039400 0.000000 - 10 H1* H2 0 0 0 1 1 0.200700 0.000000 - 11 N9 N* 0 1 0 1 1 -0.025100 0.000000 - 12 C8 CK 0 1 0 1 1 0.200600 0.000000 - 13 H8 H5 0 0 0 1 1 0.155300 0.000000 - 14 N7 NB 0 0 0 1 1 -0.607300 0.000000 - 15 C5 CB 0 0 0 1 1 0.051500 0.000000 - 16 C6 CA 0 1 0 1 1 0.700900 0.000000 - 17 N6 N2 0 1 0 1 1 -0.901900 0.000000 - 182H6 H 0 0 0 1 1 0.411500 0.000000 - 193H6 H 0 0 0 1 1 0.411500 0.000000 - 20 N1 NC 0 0 0 1 1 -0.761500 0.000000 - 21 C2 CQ 0 1 0 1 1 0.587500 0.000000 - 22 H2 H5 0 0 0 1 1 0.047300 0.000000 - 23 N3 NC 0 0 0 1 1 -0.699700 0.000000 - 24 C4 CB 0 0 0 1 1 0.305300 0.000000 - 25 C3* CT 0 0 0 1 1 0.202200 0.000000 - 26 H3* H1 0 0 0 1 1 0.061500 0.000000 - 27 C2* CT 0 0 0 1 1 0.067000 0.000000 - 282H2* H1 0 0 0 1 1 0.097200 0.000000 - 29 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 303HO* HO 0 0 0 1 1 0.418600 0.000000 - 31 O3* OH 0 0 0 1 1 -0.654100 0.000000 - 32 H3T HO 0 0 0 1 1 0.437600 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 15 16 - 16 17 - 17 18 - 17 19 - 16 20 - 20 21 - 21 22 - 21 23 - 23 24 - 6 25 - 25 26 - 25 27 - 27 28 - 27 29 - 29 30 - 25 31 - 31 32 - 9 27 - 15 24 - 11 24 diff --git a/src/data/amber_s/RC.frg b/src/data/amber_s/RC.frg deleted file mode 100644 index 3bee3cd..0000000 --- a/src/data/amber_s/RC.frg +++ /dev/null @@ -1,67 +0,0 @@ -#R-CYTOSINE - with 5' - phosphate group and 3' - O(minus) group -$RC - 31 1 1 0 -R-CYTO - 1 P P 3 0 0 1 1 1.166200 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776000 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776000 0.000000 - 4 O5* OS 0 0 0 1 1 -0.498900 0.000000 - 5 C5* CT 0 0 0 1 1 0.055800 0.000000 - 62H5* H1 0 0 0 1 1 0.067900 0.000000 - 73H5* H1 0 0 0 1 1 0.067900 0.000000 - 8 C4* CT 0 0 0 1 1 0.106500 0.000000 - 9 H4* H1 0 0 0 1 1 0.117400 0.000000 - 10 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 11 C1* CT 0 0 0 1 1 0.006600 0.000000 - 12 H1* H2 0 0 0 1 1 0.202900 0.000000 - 13 N1 N* 0 1 0 1 1 -0.048400 0.000000 - 14 C6 CM 0 1 0 1 1 0.005300 0.000000 - 15 H6 H4 0 0 0 1 1 0.195800 0.000000 - 16 C5 CM 0 1 0 1 1 -0.521500 0.000000 - 17 H5 HA 0 0 0 1 1 0.192800 0.000000 - 18 C4 CA 0 1 0 1 1 0.818500 0.000000 - 19 N4 N2 0 1 0 1 1 -0.953000 0.000000 - 202H4 H 0 0 0 1 1 0.423400 0.000000 - 213H4 H 0 0 0 1 1 0.423400 0.000000 - 22 N3 NC 0 0 0 1 1 -0.758400 0.000000 - 23 C2 C 0 1 0 1 1 0.753800 0.000000 - 24 O2 O 0 0 0 1 1 -0.625200 0.000000 - 25 C3* CT 0 0 0 1 1 0.202200 0.000000 - 26 H3* H1 0 0 0 1 1 0.061500 0.000000 - 27 C2* CT 0 0 0 1 1 0.067000 0.000000 - 282H2* H1 0 0 0 1 1 0.097200 0.000000 - 29 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 303HO* HO 0 0 0 1 1 0.418600 0.000000 - 31 O3* OS 3 0 0 1 1 -0.524600 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 16 18 - 18 19 - 19 20 - 19 21 - 18 22 - 22 23 - 23 24 - 8 25 - 25 26 - 25 27 - 27 28 - 27 29 - 29 30 - 25 31 - 11 27 - 13 23 diff --git a/src/data/amber_s/RC_3.frg b/src/data/amber_s/RC_3.frg deleted file mode 100644 index ff42869..0000000 --- a/src/data/amber_s/RC_3.frg +++ /dev/null @@ -1,69 +0,0 @@ -#R-CYTOSINE - with 5' - phosphate group and 3' - OH group -$RC3 - 32 1 1 0 -R-CYTO - 1 P P 3 0 0 1 1 1.166200 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776000 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776000 0.000000 - 4 O5* OS 0 0 0 1 1 -0.498900 0.000000 - 5 C5* CT 0 0 0 1 1 0.055800 0.000000 - 62H5* H1 0 0 0 1 1 0.067900 0.000000 - 73H5* H1 0 0 0 1 1 0.067900 0.000000 - 8 C4* CT 0 0 0 1 1 0.106500 0.000000 - 9 H4* H1 0 0 0 1 1 0.117400 0.000000 - 10 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 11 C1* CT 0 0 0 1 1 0.006600 0.000000 - 12 H1* H2 0 0 0 1 1 0.202900 0.000000 - 13 N1 N* 0 1 0 1 1 -0.048400 0.000000 - 14 C6 CM 0 1 0 1 1 0.005300 0.000000 - 15 H6 H4 0 0 0 1 1 0.195800 0.000000 - 16 C5 CM 0 1 0 1 1 -0.521500 0.000000 - 17 H5 HA 0 0 0 1 1 0.192800 0.000000 - 18 C4 CA 0 1 0 1 1 0.818500 0.000000 - 19 N4 N2 0 1 0 1 1 -0.953000 0.000000 - 202H4 H 0 0 0 1 1 0.423400 0.000000 - 213H4 H 0 0 0 1 1 0.423400 0.000000 - 22 N3 NC 0 0 0 1 1 -0.758400 0.000000 - 23 C2 C 0 1 0 1 1 0.753800 0.000000 - 24 O2 O 0 0 0 1 1 -0.625200 0.000000 - 25 C3* CT 0 0 0 1 1 0.202200 0.000000 - 26 H3* H1 0 0 0 1 1 0.061500 0.000000 - 27 C2* CT 0 0 0 1 1 0.067000 0.000000 - 282H2* H1 0 0 0 1 1 0.097200 0.000000 - 29 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 303HO* HO 0 0 0 1 1 0.418600 0.000000 - 31 O3* OH 0 0 0 1 1 -0.654100 0.000000 - 32 H3T HO 0 0 0 1 1 0.437600 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 16 18 - 18 19 - 19 20 - 19 21 - 18 22 - 22 23 - 23 24 - 8 25 - 25 26 - 25 27 - 27 28 - 27 29 - 29 30 - 25 31 - 31 32 - 11 27 - 13 23 diff --git a/src/data/amber_s/RC_5.frg b/src/data/amber_s/RC_5.frg deleted file mode 100644 index d898bf2..0000000 --- a/src/data/amber_s/RC_5.frg +++ /dev/null @@ -1,63 +0,0 @@ -#R-CYTOSINE - with 5' - OH end group and 3' - O(minus) group -$RC5 - 29 1 1 0 -R-CYTO - 1 H5T HO 0 0 0 1 1 0.429500 0.000000 - 2 O5* OH 0 0 0 1 1 -0.622300 0.000000 - 3 C5* CT 0 0 0 1 1 0.055800 0.000000 - 42H5* H1 0 0 0 1 1 0.067900 0.000000 - 53H5* H1 0 0 0 1 1 0.067900 0.000000 - 6 C4* CT 0 0 0 1 1 0.106500 0.000000 - 7 H4* H1 0 0 0 1 1 0.117400 0.000000 - 8 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 9 C1* CT 0 0 0 1 1 0.006600 0.000000 - 10 H1* H2 0 0 0 1 1 0.202900 0.000000 - 11 N1 N* 0 1 0 1 1 -0.048400 0.000000 - 12 C6 CM 0 1 0 1 1 0.005300 0.000000 - 13 H6 H4 0 0 0 1 1 0.195800 0.000000 - 14 C5 CM 0 1 0 1 1 -0.521500 0.000000 - 15 H5 HA 0 0 0 1 1 0.192800 0.000000 - 16 C4 CA 0 1 0 1 1 0.818500 0.000000 - 17 N4 N2 0 1 0 1 1 -0.953000 0.000000 - 182H4 H 0 0 0 1 1 0.423400 0.000000 - 193H4 H 0 0 0 1 1 0.423400 0.000000 - 20 N3 NC 0 0 0 1 1 -0.758400 0.000000 - 21 C2 C 0 1 0 1 1 0.753800 0.000000 - 22 O2 O 0 0 0 1 1 -0.625200 0.000000 - 23 C3* CT 0 0 0 1 1 0.202200 0.000000 - 24 H3* H1 0 0 0 1 1 0.061500 0.000000 - 25 C2* CT 0 0 0 1 1 0.067000 0.000000 - 262H2* H1 0 0 0 1 1 0.097200 0.000000 - 27 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 283HO* HO 0 0 0 1 1 0.418600 0.000000 - 29 O3* OS 3 0 0 1 1 -0.524600 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 14 16 - 16 17 - 17 18 - 17 19 - 16 20 - 20 21 - 21 22 - 6 23 - 23 24 - 23 25 - 25 26 - 25 27 - 27 28 - 23 29 - 9 25 - 11 21 diff --git a/src/data/amber_s/RC_M.frg b/src/data/amber_s/RC_M.frg deleted file mode 100644 index 4b448c4..0000000 --- a/src/data/amber_s/RC_M.frg +++ /dev/null @@ -1,65 +0,0 @@ -#R-CYTOSINE - with 5' - OH group and 3' - OH group -$RCN - 30 1 1 0 -R-CYTO - 1 H5T HO 0 0 0 1 1 0.429500 0.000000 - 2 O5* OH 0 0 0 1 1 -0.622300 0.000000 - 3 C5* CT 0 0 0 1 1 0.055800 0.000000 - 42H5* H1 0 0 0 1 1 0.067900 0.000000 - 53H5* H1 0 0 0 1 1 0.067900 0.000000 - 6 C4* CT 0 0 0 1 1 0.106500 0.000000 - 7 H4* H1 0 0 0 1 1 0.117400 0.000000 - 8 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 9 C1* CT 0 0 0 1 1 0.006600 0.000000 - 10 H1* H2 0 0 0 1 1 0.202900 0.000000 - 11 N1 N* 0 1 0 1 1 -0.048400 0.000000 - 12 C6 CM 0 1 0 1 1 0.005300 0.000000 - 13 H6 H4 0 0 0 1 1 0.195800 0.000000 - 14 C5 CM 0 1 0 1 1 -0.521500 0.000000 - 15 H5 HA 0 0 0 1 1 0.192800 0.000000 - 16 C4 CA 0 1 0 1 1 0.818500 0.000000 - 17 N4 N2 0 1 0 1 1 -0.953000 0.000000 - 182H4 H 0 0 0 1 1 0.423400 0.000000 - 193H4 H 0 0 0 1 1 0.423400 0.000000 - 20 N3 NC 0 0 0 1 1 -0.758400 0.000000 - 21 C2 C 0 1 0 1 1 0.753800 0.000000 - 22 O2 O 0 0 0 1 1 -0.625200 0.000000 - 23 C3* CT 0 0 0 1 1 0.202200 0.000000 - 24 H3* H1 0 0 0 1 1 0.061500 0.000000 - 25 C2* CT 0 0 0 1 1 0.067000 0.000000 - 262H2* H1 0 0 0 1 1 0.097200 0.000000 - 27 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 283HO* HO 0 0 0 1 1 0.418600 0.000000 - 29 O3* OH 0 0 0 1 1 -0.654100 0.000000 - 30 H3T HO 0 0 0 1 1 0.437600 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 14 16 - 16 17 - 17 18 - 17 19 - 16 20 - 20 21 - 21 22 - 6 23 - 23 24 - 23 25 - 25 26 - 25 27 - 27 28 - 23 29 - 29 30 - 9 25 - 11 21 diff --git a/src/data/amber_s/RG.frg b/src/data/amber_s/RG.frg deleted file mode 100644 index f82ac1a..0000000 --- a/src/data/amber_s/RG.frg +++ /dev/null @@ -1,74 +0,0 @@ -#R-GUANOSINE - with 5' - phosphate group and 3' - O(minus) group -$RG - 34 1 1 0 -R-GUAN - 1 P P 3 0 0 1 1 1.166200 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776000 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776000 0.000000 - 4 O5* OS 0 0 0 1 1 -0.498900 0.000000 - 5 C5* CT 0 0 0 1 1 0.055800 0.000000 - 62H5* H1 0 0 0 1 1 0.067900 0.000000 - 73H5* H1 0 0 0 1 1 0.067900 0.000000 - 8 C4* CT 0 0 0 1 1 0.106500 0.000000 - 9 H4* H1 0 0 0 1 1 0.117400 0.000000 - 10 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 11 C1* CT 0 0 0 1 1 0.019100 0.000000 - 12 H1* H2 0 0 0 1 1 0.200600 0.000000 - 13 N9 N* 0 1 0 1 1 0.049200 0.000000 - 14 C8 CK 0 1 0 1 1 0.137400 0.000000 - 15 H8 H5 0 0 0 1 1 0.164000 0.000000 - 16 N7 NB 0 0 0 1 1 -0.570900 0.000000 - 17 C5 CB 0 0 0 1 1 0.174400 0.000000 - 18 C6 C 0 1 0 1 1 0.477000 0.000000 - 19 O6 O 0 0 0 1 1 -0.559700 0.000000 - 20 N1 NA 0 1 0 1 1 -0.478700 0.000000 - 21 H1 H 0 0 0 1 1 0.342400 0.000000 - 22 C2 CA 0 1 0 1 1 0.765700 0.000000 - 23 N2 N2 0 1 0 1 1 -0.967200 0.000000 - 242H2 H 0 0 0 1 1 0.436400 0.000000 - 253H2 H 0 0 0 1 1 0.436400 0.000000 - 26 N3 NC 0 0 0 1 1 -0.632300 0.000000 - 27 C4 CB 0 0 0 1 1 0.122200 0.000000 - 28 C3* CT 0 0 0 1 1 0.202200 0.000000 - 29 H3* H1 0 0 0 1 1 0.061500 0.000000 - 30 C2* CT 0 0 0 1 1 0.067000 0.000000 - 312H2* H1 0 0 0 1 1 0.097200 0.000000 - 32 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 333HO* HO 0 0 0 1 1 0.418600 0.000000 - 34 O3* OS 3 0 0 1 1 -0.524600 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 17 18 - 18 19 - 18 20 - 20 21 - 20 22 - 22 23 - 23 24 - 23 25 - 22 26 - 26 27 - 8 28 - 28 29 - 28 30 - 30 31 - 30 32 - 32 33 - 28 34 - 11 30 - 17 27 - 13 27 diff --git a/src/data/amber_s/RG_3.frg b/src/data/amber_s/RG_3.frg deleted file mode 100644 index fe74815..0000000 --- a/src/data/amber_s/RG_3.frg +++ /dev/null @@ -1,76 +0,0 @@ -#R-GUANOSINE - with 5' - phosphate group and 3' - OH group -$RG3 - 35 1 1 0 -R-GUAN - 1 P P 3 0 0 1 1 1.166200 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776000 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776000 0.000000 - 4 O5* OS 0 0 0 1 1 -0.498900 0.000000 - 5 C5* CT 0 0 0 1 1 0.055800 0.000000 - 62H5* H1 0 0 0 1 1 0.067900 0.000000 - 73H5* H1 0 0 0 1 1 0.067900 0.000000 - 8 C4* CT 0 0 0 1 1 0.106500 0.000000 - 9 H4* H1 0 0 0 1 1 0.117400 0.000000 - 10 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 11 C1* CT 0 0 0 1 1 0.019100 0.000000 - 12 H1* H2 0 0 0 1 1 0.200600 0.000000 - 13 N9 N* 0 1 0 1 1 0.049200 0.000000 - 14 C8 CK 0 1 0 1 1 0.137400 0.000000 - 15 H8 H5 0 0 0 1 1 0.164000 0.000000 - 16 N7 NB 0 0 0 1 1 -0.570900 0.000000 - 17 C5 CB 0 0 0 1 1 0.174400 0.000000 - 18 C6 C 0 1 0 1 1 0.477000 0.000000 - 19 O6 O 0 0 0 1 1 -0.559700 0.000000 - 20 N1 NA 0 1 0 1 1 -0.478700 0.000000 - 21 H1 H 0 0 0 1 1 0.342400 0.000000 - 22 C2 CA 0 1 0 1 1 0.765700 0.000000 - 23 N2 N2 0 1 0 1 1 -0.967200 0.000000 - 242H2 H 0 0 0 1 1 0.436400 0.000000 - 253H2 H 0 0 0 1 1 0.436400 0.000000 - 26 N3 NC 0 0 0 1 1 -0.632300 0.000000 - 27 C4 CB 0 0 0 1 1 0.122200 0.000000 - 28 C3* CT 0 0 0 1 1 0.202200 0.000000 - 29 H3* H1 0 0 0 1 1 0.061500 0.000000 - 30 C2* CT 0 0 0 1 1 0.067000 0.000000 - 312H2* H1 0 0 0 1 1 0.097200 0.000000 - 32 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 333HO* HO 0 0 0 1 1 0.418600 0.000000 - 34 O3* OH 0 0 0 1 1 -0.654100 0.000000 - 35 H3T HO 0 0 0 1 1 0.437600 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 17 18 - 18 19 - 18 20 - 20 21 - 20 22 - 22 23 - 23 24 - 23 25 - 22 26 - 26 27 - 8 28 - 28 29 - 28 30 - 30 31 - 30 32 - 32 33 - 28 34 - 34 35 - 11 30 - 17 27 - 13 27 diff --git a/src/data/amber_s/RG_5.frg b/src/data/amber_s/RG_5.frg deleted file mode 100644 index f15560e..0000000 --- a/src/data/amber_s/RG_5.frg +++ /dev/null @@ -1,70 +0,0 @@ -#R-GUANOSINE - with 5' - OH end group and 3' - O(minus) group -$RG5 - 32 1 1 0 -R-GUAN - 1 H5T HO 0 0 0 1 1 0.429500 0.000000 - 2 O5* OH 0 0 0 1 1 -0.622300 0.000000 - 3 C5* CT 0 0 0 1 1 0.055800 0.000000 - 42H5* H1 0 0 0 1 1 0.067900 0.000000 - 53H5* H1 0 0 0 1 1 0.067900 0.000000 - 6 C4* CT 0 0 0 1 1 0.106500 0.000000 - 7 H4* H1 0 0 0 1 1 0.117400 0.000000 - 8 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 9 C1* CT 0 0 0 1 1 0.019100 0.000000 - 10 H1* H2 0 0 0 1 1 0.200600 0.000000 - 11 N9 N* 0 1 0 1 1 0.049200 0.000000 - 12 C8 CK 0 1 0 1 1 0.137400 0.000000 - 13 H8 H5 0 0 0 1 1 0.164000 0.000000 - 14 N7 NB 0 0 0 1 1 -0.570900 0.000000 - 15 C5 CB 0 0 0 1 1 0.174400 0.000000 - 16 C6 C 0 1 0 1 1 0.477000 0.000000 - 17 O6 O 0 0 0 1 1 -0.559700 0.000000 - 18 N1 NA 0 1 0 1 1 -0.478700 0.000000 - 19 H1 H 0 0 0 1 1 0.342400 0.000000 - 20 C2 CA 0 1 0 1 1 0.765700 0.000000 - 21 N2 N2 0 1 0 1 1 -0.967200 0.000000 - 222H2 H 0 0 0 1 1 0.436400 0.000000 - 233H2 H 0 0 0 1 1 0.436400 0.000000 - 24 N3 NC 0 0 0 1 1 -0.632300 0.000000 - 25 C4 CB 0 0 0 1 1 0.122200 0.000000 - 26 C3* CT 0 0 0 1 1 0.202200 0.000000 - 27 H3* H1 0 0 0 1 1 0.061500 0.000000 - 28 C2* CT 0 0 0 1 1 0.067000 0.000000 - 292H2* H1 0 0 0 1 1 0.097200 0.000000 - 30 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 313HO* HO 0 0 0 1 1 0.418600 0.000000 - 32 O3* OS 3 0 0 1 1 -0.524600 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 15 16 - 16 17 - 16 18 - 18 19 - 18 20 - 20 21 - 21 22 - 21 23 - 20 24 - 24 25 - 6 26 - 26 27 - 26 28 - 28 29 - 28 30 - 30 31 - 26 32 - 9 28 - 15 25 - 11 25 diff --git a/src/data/amber_s/RG_M.frg b/src/data/amber_s/RG_M.frg deleted file mode 100644 index 251003e..0000000 --- a/src/data/amber_s/RG_M.frg +++ /dev/null @@ -1,72 +0,0 @@ -#R-GUANOSINE - with 5' - OH group and 3' - OH group -$RGN - 33 1 1 0 -R-GUAN - 1 H5T HO 0 0 0 1 1 0.429500 0.000000 - 2 O5* OH 0 0 0 1 1 -0.622300 0.000000 - 3 C5* CT 0 0 0 1 1 0.055800 0.000000 - 42H5* H1 0 0 0 1 1 0.067900 0.000000 - 53H5* H1 0 0 0 1 1 0.067900 0.000000 - 6 C4* CT 0 0 0 1 1 0.106500 0.000000 - 7 H4* H1 0 0 0 1 1 0.117400 0.000000 - 8 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 9 C1* CT 0 0 0 1 1 0.019100 0.000000 - 10 H1* H2 0 0 0 1 1 0.200600 0.000000 - 11 N9 N* 0 1 0 1 1 0.049200 0.000000 - 12 C8 CK 0 1 0 1 1 0.137400 0.000000 - 13 H8 H5 0 0 0 1 1 0.164000 0.000000 - 14 N7 NB 0 0 0 1 1 -0.570900 0.000000 - 15 C5 CB 0 0 0 1 1 0.174400 0.000000 - 16 C6 C 0 1 0 1 1 0.477000 0.000000 - 17 O6 O 0 0 0 1 1 -0.559700 0.000000 - 18 N1 NA 0 1 0 1 1 -0.478700 0.000000 - 19 H1 H 0 0 0 1 1 0.342400 0.000000 - 20 C2 CA 0 1 0 1 1 0.765700 0.000000 - 21 N2 N2 0 1 0 1 1 -0.967200 0.000000 - 222H2 H 0 0 0 1 1 0.436400 0.000000 - 233H2 H 0 0 0 1 1 0.436400 0.000000 - 24 N3 NC 0 0 0 1 1 -0.632300 0.000000 - 25 C4 CB 0 0 0 1 1 0.122200 0.000000 - 26 C3* CT 0 0 0 1 1 0.202200 0.000000 - 27 H3* H1 0 0 0 1 1 0.061500 0.000000 - 28 C2* CT 0 0 0 1 1 0.067000 0.000000 - 292H2* H1 0 0 0 1 1 0.097200 0.000000 - 30 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 313HO* HO 0 0 0 1 1 0.418600 0.000000 - 32 O3* OH 0 0 0 1 1 -0.654100 0.000000 - 33 H3T HO 0 0 0 1 1 0.437600 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 15 16 - 16 17 - 16 18 - 18 19 - 18 20 - 20 21 - 21 22 - 21 23 - 20 24 - 24 25 - 6 26 - 26 27 - 26 28 - 28 29 - 28 30 - 30 31 - 26 32 - 32 33 - 9 28 - 15 25 - 11 25 diff --git a/src/data/amber_s/RU.frg b/src/data/amber_s/RU.frg deleted file mode 100644 index 1d07355..0000000 --- a/src/data/amber_s/RU.frg +++ /dev/null @@ -1,65 +0,0 @@ -#R-URACIL - with 5' - phosphate group and 3' - O(minus) group -$RU - 30 1 1 0 -R-URAC - 1 P P 3 0 0 1 1 1.166200 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776000 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776000 0.000000 - 4 O5* OS 0 0 0 1 1 -0.498900 0.000000 - 5 C5* CT 0 0 0 1 1 0.055800 0.000000 - 62H5* H1 0 0 0 1 1 0.067900 0.000000 - 73H5* H1 0 0 0 1 1 0.067900 0.000000 - 8 C4* CT 0 0 0 1 1 0.106500 0.000000 - 9 H4* H1 0 0 0 1 1 0.117400 0.000000 - 10 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 11 C1* CT 0 0 0 1 1 0.067400 0.000000 - 12 H1* H2 0 0 0 1 1 0.182400 0.000000 - 13 N1 N* 0 1 0 1 1 0.041800 0.000000 - 14 C6 CM 0 1 0 1 1 -0.112600 0.000000 - 15 H6 H4 0 0 0 1 1 0.218800 0.000000 - 16 C5 CM 0 1 0 1 1 -0.363500 0.000000 - 17 H5 HA 0 0 0 1 1 0.181100 0.000000 - 18 C4 C 0 1 0 1 1 0.595200 0.000000 - 19 O4 O 0 0 0 1 1 -0.576100 0.000000 - 20 N3 NA 0 1 0 1 1 -0.354900 0.000000 - 21 H3 H 0 0 0 1 1 0.315400 0.000000 - 22 C2 C 0 1 0 1 1 0.468700 0.000000 - 23 O2 O 0 0 0 1 1 -0.547700 0.000000 - 24 C3* CT 0 0 0 1 1 0.202200 0.000000 - 25 H3* H1 0 0 0 1 1 0.061500 0.000000 - 26 C2* CT 0 0 0 1 1 0.067000 0.000000 - 272H2* H1 0 0 0 1 1 0.097200 0.000000 - 28 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 293HO* HO 0 0 0 1 1 0.418600 0.000000 - 30 O3* OS 3 0 0 1 1 -0.524600 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 16 18 - 18 19 - 18 20 - 20 21 - 20 22 - 22 23 - 8 24 - 24 25 - 24 26 - 26 27 - 26 28 - 28 29 - 24 30 - 11 26 - 13 22 diff --git a/src/data/amber_s/RU_3.frg b/src/data/amber_s/RU_3.frg deleted file mode 100644 index 84cb6b6..0000000 --- a/src/data/amber_s/RU_3.frg +++ /dev/null @@ -1,67 +0,0 @@ -#R-URACIL - with 5' - phosphate group and 3' - OH group -$RU3 - 31 1 1 0 -R-URAC - 1 P P 3 0 0 1 1 1.166200 0.000000 - 2 O1P O2 0 0 0 1 1 -0.776000 0.000000 - 3 O2P O2 0 0 0 1 1 -0.776000 0.000000 - 4 O5* OS 0 0 0 1 1 -0.498900 0.000000 - 5 C5* CT 0 0 0 1 1 0.055800 0.000000 - 62H5* H1 0 0 0 1 1 0.067900 0.000000 - 73H5* H1 0 0 0 1 1 0.067900 0.000000 - 8 C4* CT 0 0 0 1 1 0.106500 0.000000 - 9 H4* H1 0 0 0 1 1 0.117400 0.000000 - 10 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 11 C1* CT 0 0 0 1 1 0.067400 0.000000 - 12 H1* H2 0 0 0 1 1 0.182400 0.000000 - 13 N1 N* 0 1 0 1 1 0.041800 0.000000 - 14 C6 CM 0 1 0 1 1 -0.112600 0.000000 - 15 H6 H4 0 0 0 1 1 0.218800 0.000000 - 16 C5 CM 0 1 0 1 1 -0.363500 0.000000 - 17 H5 HA 0 0 0 1 1 0.181100 0.000000 - 18 C4 C 0 1 0 1 1 0.595200 0.000000 - 19 O4 O 0 0 0 1 1 -0.576100 0.000000 - 20 N3 NA 0 1 0 1 1 -0.354900 0.000000 - 21 H3 H 0 0 0 1 1 0.315400 0.000000 - 22 C2 C 0 1 0 1 1 0.468700 0.000000 - 23 O2 O 0 0 0 1 1 -0.547700 0.000000 - 24 C3* CT 0 0 0 1 1 0.202200 0.000000 - 25 H3* H1 0 0 0 1 1 0.061500 0.000000 - 26 C2* CT 0 0 0 1 1 0.067000 0.000000 - 272H2* H1 0 0 0 1 1 0.097200 0.000000 - 28 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 293HO* HO 0 0 0 1 1 0.418600 0.000000 - 30 O3* OH 0 0 0 1 1 -0.654100 0.000000 - 31 H3T HO 0 0 0 1 1 0.437600 0.000000 - 1 2 - 1 3 - 1 4 - 4 5 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 16 17 - 16 18 - 18 19 - 18 20 - 20 21 - 20 22 - 22 23 - 8 24 - 24 25 - 24 26 - 26 27 - 26 28 - 28 29 - 24 30 - 30 31 - 11 26 - 13 22 diff --git a/src/data/amber_s/RU_5.frg b/src/data/amber_s/RU_5.frg deleted file mode 100644 index c9dd724..0000000 --- a/src/data/amber_s/RU_5.frg +++ /dev/null @@ -1,61 +0,0 @@ -#R-URACIL - with 5' - OH end group and 3' - O(minus) -$RU5 - 28 1 1 0 -R-URAC - 1 H5T HO 0 0 0 1 1 0.429500 0.000000 - 2 O5* OH 0 0 0 1 1 -0.622300 0.000000 - 3 C5* CT 0 0 0 1 1 0.055800 0.000000 - 42H5* H1 0 0 0 1 1 0.067900 0.000000 - 53H5* H1 0 0 0 1 1 0.067900 0.000000 - 6 C4* CT 0 0 0 1 1 0.106500 0.000000 - 7 H4* H1 0 0 0 1 1 0.117400 0.000000 - 8 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 9 C1* CT 0 0 0 1 1 0.067400 0.000000 - 10 H1* H2 0 0 0 1 1 0.182400 0.000000 - 11 N1 N* 0 1 0 1 1 0.041800 0.000000 - 12 C6 CM 0 1 0 1 1 -0.112600 0.000000 - 13 H6 H4 0 0 0 1 1 0.218800 0.000000 - 14 C5 CM 0 1 0 1 1 -0.363500 0.000000 - 15 H5 HA 0 0 0 1 1 0.181100 0.000000 - 16 C4 C 0 1 0 1 1 0.595200 0.000000 - 17 O4 O 0 0 0 1 1 -0.576100 0.000000 - 18 N3 NA 0 1 0 1 1 -0.354900 0.000000 - 19 H3 H 0 0 0 1 1 0.315400 0.000000 - 20 C2 C 0 1 0 1 1 0.468700 0.000000 - 21 O2 O 0 0 0 1 1 -0.547700 0.000000 - 22 C3* CT 0 0 0 1 1 0.202200 0.000000 - 23 H3* H1 0 0 0 1 1 0.061500 0.000000 - 24 C2* CT 0 0 0 1 1 0.067000 0.000000 - 252H2* H1 0 0 0 1 1 0.097200 0.000000 - 26 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 273HO* HO 0 0 0 1 1 0.418600 0.000000 - 28 O3* OS 3 0 0 1 1 -0.524600 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 14 16 - 16 17 - 16 18 - 18 19 - 18 20 - 20 21 - 6 22 - 22 23 - 22 24 - 24 25 - 24 26 - 26 27 - 22 28 - 9 24 - 11 20 diff --git a/src/data/amber_s/RU_M.frg b/src/data/amber_s/RU_M.frg deleted file mode 100644 index b08dcac..0000000 --- a/src/data/amber_s/RU_M.frg +++ /dev/null @@ -1,63 +0,0 @@ -#R-URACIL - with 5' - OH group and 3' - OH group -$RUN - 29 1 1 0 -R-URAC - 1 H5T HO 0 0 0 1 1 0.429500 0.000000 - 2 O5* OH 0 0 0 1 1 -0.622300 0.000000 - 3 C5* CT 0 0 0 1 1 0.055800 0.000000 - 42H5* H1 0 0 0 1 1 0.067900 0.000000 - 53H5* H1 0 0 0 1 1 0.067900 0.000000 - 6 C4* CT 0 0 0 1 1 0.106500 0.000000 - 7 H4* H1 0 0 0 1 1 0.117400 0.000000 - 8 O4* OS 0 0 0 1 1 -0.354800 0.000000 - 9 C1* CT 0 0 0 1 1 0.067400 0.000000 - 10 H1* H2 0 0 0 1 1 0.182400 0.000000 - 11 N1 N* 0 1 0 1 1 0.041800 0.000000 - 12 C6 CM 0 1 0 1 1 -0.112600 0.000000 - 13 H6 H4 0 0 0 1 1 0.218800 0.000000 - 14 C5 CM 0 1 0 1 1 -0.363500 0.000000 - 15 H5 HA 0 0 0 1 1 0.181100 0.000000 - 16 C4 C 0 1 0 1 1 0.595200 0.000000 - 17 O4 O 0 0 0 1 1 -0.576100 0.000000 - 18 N3 NA 0 1 0 1 1 -0.354900 0.000000 - 19 H3 H 0 0 0 1 1 0.315400 0.000000 - 20 C2 C 0 1 0 1 1 0.468700 0.000000 - 21 O2 O 0 0 0 1 1 -0.547700 0.000000 - 22 C3* CT 0 0 0 1 1 0.202200 0.000000 - 23 H3* H1 0 0 0 1 1 0.061500 0.000000 - 24 C2* CT 0 0 0 1 1 0.067000 0.000000 - 252H2* H1 0 0 0 1 1 0.097200 0.000000 - 26 O2* OH 0 0 0 1 1 -0.613900 0.000000 - 273HO* HO 0 0 0 1 1 0.418600 0.000000 - 28 O3* OH 0 0 0 1 1 -0.654100 0.000000 - 29 H3T HO 0 0 0 1 1 0.437600 0.000000 - 1 2 - 2 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 - 8 9 - 9 10 - 9 11 - 11 12 - 12 13 - 12 14 - 14 15 - 14 16 - 16 17 - 16 18 - 18 19 - 18 20 - 20 21 - 6 22 - 22 23 - 22 24 - 24 25 - 24 26 - 26 27 - 22 28 - 28 29 - 9 24 - 11 20 diff --git a/src/data/amber_s/SER.frg b/src/data/amber_s/SER.frg deleted file mode 100644 index 94610fb..0000000 --- a/src/data/amber_s/SER.frg +++ /dev/null @@ -1,17 +0,0 @@ -$SER - 11 1 1 0 -SER - 1 N N 1 1 0 1 1 -0.415700 0.000000 - 2 H H 0 0 0 1 1 0.271900 0.000000 - 3 CA CT 0 0 0 1 1 -0.024900 0.000000 - 4 HA H1 0 0 0 1 1 0.084300 0.000000 - 5 CB CT 0 0 0 1 1 0.211700 0.000000 - 62HB H1 0 0 0 1 1 0.035200 0.000000 - 73HB H1 0 0 0 1 1 0.035200 0.000000 - 8 OG OH 0 0 0 1 1 -0.654600 0.000000 - 9 HG HO 0 0 0 1 1 0.427500 0.000000 - 10 C C 2 1 0 1 1 0.597300 0.000000 - 11 O O 0 0 0 1 1 -0.567900 0.000000 - 2 1 3 10 11 - 4 3 5 8 9 - 6 5 7 diff --git a/src/data/amber_s/SER.sgm b/src/data/amber_s/SER.sgm deleted file mode 100644 index 13aebb2..0000000 --- a/src/data/amber_s/SER.sgm +++ /dev/null @@ -1,114 +0,0 @@ -# -$SER - 4.600000 - 11 10 15 18 0 1 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT -0.024900 0.000000 - 4 HA 0 0 0 1 1 - H1 0.084300 0.000000 - 5 CB 0 0 0 1 1 - CT 0.211700 0.000000 - 62HB 0 0 0 1 1 - H1 0.035200 0.000000 - 73HB 0 0 0 1 1 - H1 0.035200 0.000000 - 8 OG 0 0 0 1 1 - OH -0.654600 0.000000 - 9 HG 0 0 0 1 1 - HO 0.427500 0.000000 - 10 C 2 1 0 1 1 - C 0.597300 0.000000 - 11 O 0 0 0 1 1 - O -0.567900 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 10 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 10 11 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 1 3 4 0 0 - 0.000000 0.00000E+00 - 3 1 3 5 0 0 - 0.000000 0.00000E+00 - 4 1 3 10 0 0 - 0.000000 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0.000000 0.00000E+00 - 15 5 3 10 11 0 0 - 0 0.000000 0.00000E+00 - 16 3 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 17 6 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 18 7 5 8 9 0 0 - 0 0.000000 0.00000E+00 - 1 8 5 3 1 0.143000 diff --git a/src/data/amber_s/SER_C.frg b/src/data/amber_s/SER_C.frg deleted file mode 100644 index a1041a8..0000000 --- a/src/data/amber_s/SER_C.frg +++ /dev/null @@ -1,19 +0,0 @@ -$SER_C - 12 1 1 0 -SER_C - 1 N N 1 1 0 1 1 -0.382100 0.000000 - 2 H H 0 0 0 1 1 0.268100 0.000000 - 3 CA CT 0 0 0 1 1 -0.272200 0.000000 - 4 HA H1 0 0 0 1 1 0.130400 0.000000 - 5 CB CT 0 0 0 1 1 0.112300 0.000000 - 62HB H1 0 0 0 1 1 0.081300 0.000000 - 73HB H1 0 0 0 1 1 0.081300 0.000000 - 8 OG OH 0 0 0 1 1 -0.651400 0.000000 - 9 HG HO 0 0 0 1 1 0.447400 0.000000 - 10 C C 0 1 0 1 1 0.811300 0.000000 - 11 O O2 0 0 0 1 1 -0.813200 0.000000 - 12 OXT O2 0 0 0 1 1 -0.813200 0.000000 - 2 1 3 10 11 - 4 3 5 8 9 - 6 5 7 - 10 12 diff --git a/src/data/amber_s/SER_C.sgm b/src/data/amber_s/SER_C.sgm deleted file mode 100644 index f34b00f..0000000 --- a/src/data/amber_s/SER_C.sgm +++ /dev/null @@ -1,129 +0,0 @@ -# -$SER_C - 4.600000 - 12 11 17 21 1 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.382100 0.000000 - 2 H 0 0 0 1 1 - H 0.268100 0.000000 - 3 CA 0 0 0 1 1 - CT -0.272200 0.000000 - 4 HA 0 0 0 1 1 - H1 0.130400 0.000000 - 5 CB 0 0 0 1 1 - CT 0.112300 0.000000 - 62HB 0 0 0 1 1 - H1 0.081300 0.000000 - 73HB 0 0 0 1 1 - H1 0.081300 0.000000 - 8 OG 0 0 0 1 1 - OH -0.651400 0.000000 - 9 HG 0 0 0 1 1 - HO 0.447400 0.000000 - 10 C 0 1 0 1 1 - C 0.811300 0.000000 - 11 O 0 0 0 1 1 - O2 -0.813200 0.000000 - 12 OXT 0 0 0 1 1 - O2 -0.813200 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 3 4 0 0 - 0.000000 0.00000E+00 - 4 3 5 0 0 - 0.000000 0.00000E+00 - 5 3 10 0 0 - 0.000000 0.00000E+00 - 6 5 6 0 0 - 0.000000 0.00000E+00 - 7 5 7 0 0 - 0.000000 0.00000E+00 - 8 5 8 0 0 - 0.000000 0.00000E+00 - 9 8 9 0 0 - 0.000000 0.00000E+00 - 10 10 11 0 0 - 0.000000 0.00000E+00 - 11 10 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0.000000 - 6 HA HP 0 0 0 1 1 0.078200 0.000000 - 7 CB CT 0 0 0 1 1 0.259600 0.000000 - 82HB H1 0 0 0 1 1 0.027300 0.000000 - 93HB H1 0 0 0 1 1 0.027300 0.000000 - 10 OG OH 0 0 0 1 1 -0.671400 0.000000 - 11 HG HO 0 0 0 1 1 0.423900 0.000000 - 12 C C 2 1 0 1 1 0.616300 0.000000 - 13 O O 0 0 0 1 1 -0.572200 0.000000 - 2 1 - 3 1 - 4 1 - 5 1 - 6 5 - 7 5 - 8 7 - 9 7 - 10 7 - 11 10 - 12 5 - 13 12 diff --git a/src/data/amber_s/SER_N.sgm b/src/data/amber_s/SER_N.sgm deleted file mode 100644 index 57959c7..0000000 --- a/src/data/amber_s/SER_N.sgm +++ /dev/null @@ -1,143 +0,0 @@ -# -$SER_N - 4.600000 - 13 12 20 24 0 0 1 1 - 0.000000 - 1 N 0 0 0 1 1 - N3 0.184900 0.000000 - 22H 0 0 0 1 1 - H 0.189800 0.000000 - 33H 0 0 0 1 1 - H 0.189800 0.000000 - 44H 0 0 0 1 1 - H 0.189800 0.000000 - 5 CA 0 0 0 1 1 - CT 0.056700 0.000000 - 6 HA 0 0 0 1 1 - HP 0.078200 0.000000 - 7 CB 0 0 0 1 1 - CT 0.259600 0.000000 - 82HB 0 0 0 1 1 - H1 0.027300 0.000000 - 93HB 0 0 0 1 1 - H1 0.027300 0.000000 - 10 OG 0 0 0 1 1 - OH -0.671400 0.000000 - 11 HG 0 0 0 1 1 - HO 0.423900 0.000000 - 12 C 2 1 0 1 1 - C 0.616300 0.000000 - 13 O 0 0 0 1 1 - O -0.572200 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 5 0 0 - 0.000000 0.00000E+00 - 5 5 6 0 0 - 0.000000 0.00000E+00 - 6 5 7 0 0 - 0.000000 0.00000E+00 - 7 5 12 0 0 - 0.000000 0.00000E+00 - 8 7 8 0 0 - 0.000000 0.00000E+00 - 9 7 9 0 0 - 0.000000 0.00000E+00 - 10 7 10 0 0 - 0.000000 0.00000E+00 - 11 10 11 0 0 - 0.000000 0.00000E+00 - 12 12 13 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 2 1 5 0 0 - 0.000000 0.00000E+00 - 4 3 1 4 0 0 - 0.000000 0.00000E+00 - 5 3 1 5 0 0 - 0.000000 0.00000E+00 - 6 4 1 5 0 0 - 0.000000 0.00000E+00 - 7 1 5 6 0 0 - 0.000000 0.00000E+00 - 8 1 5 7 0 0 - 0.000000 0.00000E+00 - 9 1 5 12 0 0 - 0.000000 0.00000E+00 - 10 6 5 7 0 0 - 0.000000 0.00000E+00 - 11 6 5 12 0 0 - 0.000000 0.00000E+00 - 12 7 5 12 0 0 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0.00000E+00 - 17 12 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 18 12 5 7 10 0 0 - 0 0.000000 0.00000E+00 - 19 1 5 12 13 0 0 - 0 0.000000 0.00000E+00 - 20 6 5 12 13 0 0 - 0 0.000000 0.00000E+00 - 21 7 5 12 13 0 0 - 0 0.000000 0.00000E+00 - 22 5 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 23 8 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 24 9 7 10 11 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/SPC_M.sgm b/src/data/amber_s/SPC_M.sgm deleted file mode 100644 index 0f799af..0000000 --- a/src/data/amber_s/SPC_M.sgm +++ /dev/null @@ -1,17 +0,0 @@ -# -$SPC_M - 4.600000 - 3 3 0 0 0 0 1 1 - 0.000000 - 1 OW 0 0 0 1 1 - OW -0.820000 0.000000 - 22HW 0 0 0 1 1 - HW 0.410000 0.000000 - 33HW 0 0 0 1 1 - HW 0.410000 0.000000 - 1 1 2 1 0 - 0.100000 0.50000E+06 - 2 1 3 1 0 - 0.100000 0.50000E+06 - 3 2 3 1 0 - 0.163330 0.50000E+06 diff --git a/src/data/amber_s/THR.frg b/src/data/amber_s/THR.frg deleted file mode 100644 index 0455f3b..0000000 --- a/src/data/amber_s/THR.frg +++ /dev/null @@ -1,21 +0,0 @@ -$THR - 14 1 1 0 -THR - 1 N N 1 1 0 1 1 -0.415700 0.000000 - 2 H H 0 0 0 1 1 0.271900 0.000000 - 3 CA CT 0 0 0 1 1 -0.038900 0.000000 - 4 HA H1 0 0 0 1 1 0.100700 0.000000 - 5 CB CT 0 0 0 1 1 0.365400 0.000000 - 6 HB H1 0 0 0 1 1 0.004300 0.000000 - 7 CG2 CT 0 0 0 1 1 -0.243800 0.000000 - 82HG2 HC 0 0 0 1 1 0.064200 0.000000 - 93HG2 HC 0 0 0 1 1 0.064200 0.000000 - 104HG2 HC 0 0 0 1 1 0.064200 0.000000 - 11 OG1 OH 0 0 0 1 1 -0.676100 0.000000 - 12 HG1 HO 0 0 0 1 1 0.410200 0.000000 - 13 C C 2 1 0 1 1 0.597300 0.000000 - 14 O O 0 0 0 1 1 -0.567900 0.000000 - 2 1 3 13 14 - 4 3 5 11 12 - 6 5 7 8 - 9 7 10 diff --git a/src/data/amber_s/THR.sgm b/src/data/amber_s/THR.sgm deleted file mode 100644 index 12838f4..0000000 --- a/src/data/amber_s/THR.sgm +++ /dev/null @@ -1,157 +0,0 @@ -# -$THR - 4.600000 - 14 13 21 27 0 2 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT -0.038900 0.000000 - 4 HA 0 0 0 1 1 - H1 0.100700 0.000000 - 5 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a/src/data/amber_s/THR_C.frg +++ /dev/null @@ -1,32 +0,0 @@ -$THR_C - 15 1 1 0 -THR_C - 1 N N 1 1 0 1 1 -0.382100 0.000000 - 2 H H 0 0 0 1 1 0.268100 0.000000 - 3 CA CT 0 0 0 1 1 -0.242000 0.000000 - 4 HA H1 0 0 0 1 1 0.120700 0.000000 - 5 CB CT 0 0 0 1 1 0.302500 0.000000 - 6 HB H1 0 0 0 1 1 0.007800 0.000000 - 7 CG2 CT 0 0 0 1 1 -0.185300 0.000000 - 82HG2 HC 0 0 0 1 1 0.058600 0.000000 - 93HG2 HC 0 0 0 1 1 0.058600 0.000000 - 104HG2 HC 0 0 0 1 1 0.058600 0.000000 - 11 OG1 OH 0 0 0 1 1 -0.649600 0.000000 - 12 HG1 HO 0 0 0 1 1 0.411900 0.000000 - 13 C C 0 1 0 1 1 0.781000 0.000000 - 14 O O2 0 0 0 1 1 -0.804400 0.000000 - 15 OXT O2 0 0 0 1 1 -0.804400 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 7 - 9 7 - 10 7 - 11 5 - 12 11 - 13 3 - 14 13 - 15 13 diff --git a/src/data/amber_s/THR_C.sgm b/src/data/amber_s/THR_C.sgm deleted file mode 100644 index 0d98ddb..0000000 --- a/src/data/amber_s/THR_C.sgm +++ /dev/null @@ -1,171 +0,0 @@ -# -$THR_C - 4.600000 - 15 14 23 30 1 0 1 1 - 0.000000 - 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0.00000E+00 - 32 5 7 13 14 0 0 - 0 0.000000 0.00000E+00 - 33 9 7 13 14 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/TRP.frg b/src/data/amber_s/TRP.frg deleted file mode 100644 index 851e1dc..0000000 --- a/src/data/amber_s/TRP.frg +++ /dev/null @@ -1,37 +0,0 @@ -$TRP - 24 1 1 0 -TRP - 1 N N 1 1 0 1 1 -0.415700 0.000000 - 2 H H 0 0 0 1 1 0.271900 0.000000 - 3 CA CT 0 0 0 1 1 -0.027500 0.000000 - 4 HA H1 0 0 0 1 1 0.112300 0.000000 - 5 CB CT 0 0 0 1 1 -0.005000 0.000000 - 62HB HC 0 0 0 1 1 0.033900 0.000000 - 73HB HC 0 0 0 1 1 0.033900 0.000000 - 8 CG C* 0 1 0 1 1 -0.141500 0.000000 - 9 CD1 CW 0 1 0 1 1 -0.163800 0.000000 - 10 HD1 H4 0 0 0 1 1 0.206200 0.000000 - 11 NE1 NA 0 1 0 1 1 -0.341800 0.000000 - 12 HE1 H 0 0 0 1 1 0.341200 0.000000 - 13 CE2 CN 0 0 0 1 1 0.138000 0.000000 - 14 CZ2 CA 0 1 0 1 1 -0.260100 0.000000 - 15 HZ2 HA 0 0 0 1 1 0.157200 0.000000 - 16 CH2 CA 0 1 0 1 1 -0.113400 0.000000 - 17 HH2 HA 0 0 0 1 1 0.141700 0.000000 - 18 CZ3 CA 0 1 0 1 1 -0.197200 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HE1 HA 0 0 0 1 1 0.165600 0.000000 - 13 CZ C 0 1 0 1 1 0.322600 0.000000 - 14 OH OH 0 0 0 1 1 -0.557900 0.000000 - 15 HH HO 0 0 0 1 1 0.399200 0.000000 - 16 CE2 CA 0 1 0 1 1 -0.234100 0.000000 - 17 HE2 HA 0 0 0 1 1 0.165600 0.000000 - 18 CD2 CA 0 1 0 1 1 -0.190600 0.000000 - 19 HD2 HA 0 0 0 1 1 0.169900 0.000000 - 20 C C 2 1 0 1 1 0.597300 0.000000 - 21 O O 0 0 0 1 1 -0.567900 0.000000 - 2 1 3 20 21 - 4 3 5 8 9 11 13 16 18 8 - 6 5 7 - 9 10 - 11 12 - 13 14 15 - 16 17 - 18 19 diff --git a/src/data/amber_s/TYR.sgm b/src/data/amber_s/TYR.sgm deleted file mode 100644 index 6501007..0000000 --- a/src/data/amber_s/TYR.sgm +++ /dev/null @@ -1,269 +0,0 @@ -# -$TYR - 4.600000 - 21 21 33 47 6 8 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT -0.001400 0.000000 - 4 HA 0 0 0 1 1 - H1 0.087600 0.000000 - 5 CB 0 0 0 1 1 - CT -0.015200 0.000000 - 62HB 0 0 0 1 1 - HC 0.029500 0.000000 - 73HB 0 0 0 1 1 - HC 0.029500 0.000000 - 8 CG 0 1 0 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0.140000 - 4 11 9 8 5 0.140000 - 5 13 11 9 8 0.140000 - 6 16 13 11 9 0.140000 - 7 18 16 13 11 0.140000 - 8 14 13 11 9 0.136400 diff --git a/src/data/amber_s/TYR_C.frg b/src/data/amber_s/TYR_C.frg deleted file mode 100644 index ffc01d0..0000000 --- a/src/data/amber_s/TYR_C.frg +++ /dev/null @@ -1,34 +0,0 @@ -$TYR_C - 22 1 1 0 -TYR_C - 1 N N 1 1 0 1 1 -0.382100 0.000000 - 2 H H 0 0 0 1 1 0.268100 0.000000 - 3 CA CT 0 0 0 1 1 -0.201500 0.000000 - 4 HA H1 0 0 0 1 1 0.109200 0.000000 - 5 CB CT 0 0 0 1 1 -0.075200 0.000000 - 62HB HC 0 0 0 1 1 0.049000 0.000000 - 73HB HC 0 0 0 1 1 0.049000 0.000000 - 8 CG CA 0 1 0 1 1 0.024300 0.000000 - 9 CD1 CA 0 1 0 1 1 -0.192200 0.000000 - 10 HD1 HA 0 0 0 1 1 0.178000 0.000000 - 11 CE1 CA 0 1 0 1 1 -0.245800 0.000000 - 12 HE1 HA 0 0 0 1 1 0.167300 0.000000 - 13 CZ C 0 1 0 1 1 0.339500 0.000000 - 14 OH OH 0 0 0 1 1 -0.564300 0.000000 - 15 HH HO 0 0 0 1 1 0.401700 0.000000 - 16 CE2 CA 0 1 0 1 1 -0.245800 0.000000 - 17 HE2 HA 0 0 0 1 1 0.167300 0.000000 - 18 CD2 CA 0 1 0 1 1 -0.192200 0.000000 - 19 HD2 HA 0 0 0 1 1 0.178000 0.000000 - 20 C C 0 1 0 1 1 0.781700 0.000000 - 21 O O2 0 0 0 1 1 -0.807000 0.000000 - 22 OXT O2 0 0 0 1 1 -0.807000 0.000000 - 2 1 3 20 21 - 20 22 - 4 3 5 8 9 11 13 16 18 8 - 6 5 7 - 9 10 - 11 12 - 13 14 15 - 16 17 - 18 19 diff --git a/src/data/amber_s/TYR_C.sgm b/src/data/amber_s/TYR_C.sgm deleted file mode 100644 index abbfe7c..0000000 --- a/src/data/amber_s/TYR_C.sgm +++ /dev/null @@ -1,277 +0,0 @@ -# -$TYR_C - 4.600000 - 22 22 35 50 7 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.382100 0.000000 - 2 H 0 0 0 1 1 - H 0.268100 0.000000 - 3 CA 0 0 0 1 1 - CT -0.201500 0.000000 - 4 HA 0 0 0 1 1 - H1 0.109200 0.000000 - 5 CB 0 0 0 1 1 - CT -0.075200 0.000000 - 62HB 0 0 0 1 1 - HC 0.049000 0.000000 - 73HB 0 0 0 1 1 - HC 0.049000 0.000000 - 8 CG 0 1 0 1 1 - CA 0.024300 0.000000 - 9 CD1 0 1 0 1 1 - CA -0.192200 0.000000 - 10 HD1 0 0 0 1 1 - HA 0.178000 0.000000 - 11 CE1 0 1 0 1 1 - CA -0.245800 0.000000 - 12 HE1 0 0 0 1 1 - HA 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0 - 0 0.000000 0.00000E+00 - 6 8 16 18 19 0 0 - 0 0.000000 0.00000E+00 - 7 3 21 20 22 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/TYR_N.frg b/src/data/amber_s/TYR_N.frg deleted file mode 100644 index 046e6c6..0000000 --- a/src/data/amber_s/TYR_N.frg +++ /dev/null @@ -1,35 +0,0 @@ -$TYR_N - 23 1 1 0 -TYR_N - 1 N N3 0 0 0 1 1 0.194000 0.000000 - 22H H 0 0 0 1 1 0.187300 0.000000 - 33H H 0 0 0 1 1 0.187300 0.000000 - 44H H 0 0 0 1 1 0.187300 0.000000 - 5 CA CT 0 0 0 1 1 0.057000 0.000000 - 6 HA HP 0 0 0 1 1 0.098300 0.000000 - 7 CB CT 0 0 0 1 1 0.065900 0.000000 - 82HB HC 0 0 0 1 1 0.010200 0.000000 - 93HB HC 0 0 0 1 1 0.010200 0.000000 - 10 CG CA 0 1 0 1 1 -0.020500 0.000000 - 11 CD1 CA 0 1 0 1 1 -0.200200 0.000000 - 12 HD1 HA 0 0 0 1 1 0.172000 0.000000 - 13 CE1 CA 0 1 0 1 1 -0.223900 0.000000 - 14 HE1 HA 0 0 0 1 1 0.165000 0.000000 - 15 CZ C 0 1 0 1 1 0.313900 0.000000 - 16 OH OH 0 0 0 1 1 -0.557800 0.000000 - 17 HH HO 0 0 0 1 1 0.400100 0.000000 - 18 CE2 CA 0 1 0 1 1 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0.000000 - 104HG1 HC 0 0 0 1 1 0.079100 0.000000 - 11 CG2 CT 0 0 0 1 1 -0.319200 0.000000 - 122HG2 HC 0 0 0 1 1 0.079100 0.000000 - 133HG2 HC 0 0 0 1 1 0.079100 0.000000 - 144HG2 HC 0 0 0 1 1 0.079100 0.000000 - 15 C C 2 1 0 1 1 0.597300 0.000000 - 16 O O 0 0 0 1 1 -0.567900 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 7 - 9 7 - 10 7 - 11 5 - 12 11 - 13 11 - 14 11 - 15 3 - 16 15 diff --git a/src/data/amber_s/VAL.sgm b/src/data/amber_s/VAL.sgm deleted file mode 100644 index cea5051..0000000 --- a/src/data/amber_s/VAL.sgm +++ /dev/null @@ -1,188 +0,0 @@ -# -$VAL - 4.600000 - 16 15 26 33 0 3 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.415700 0.000000 - 2 H 0 0 0 1 1 - H 0.271900 0.000000 - 3 CA 0 0 0 1 1 - CT -0.087500 0.000000 - 4 HA 0 0 0 1 1 - H1 0.096900 0.000000 - 5 CB 0 0 0 1 1 - CT 0.298500 0.000000 - 6 HB 0 0 0 1 1 - HC -0.029700 0.000000 - 7 CG1 0 0 0 1 1 - CT -0.319200 0.000000 - 82HG1 0 0 0 1 1 - HC 0.079100 0.000000 - 93HG1 0 0 0 1 1 - HC 0.079100 0.000000 - 104HG1 0 0 0 1 1 - 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0.000000 - 144HG2 HC 0 0 0 1 1 0.083600 0.000000 - 15 C C 0 1 0 1 1 0.835000 0.000000 - 16 O O2 0 0 0 1 1 -0.817300 0.000000 - 17 OXT O2 0 0 0 1 1 -0.817300 0.000000 - 2 1 - 3 1 - 4 3 - 5 3 - 6 5 - 7 5 - 8 7 - 9 7 - 10 7 - 11 5 - 12 11 - 13 11 - 14 11 - 15 3 - 16 15 - 17 15 diff --git a/src/data/amber_s/VAL_C.sgm b/src/data/amber_s/VAL_C.sgm deleted file mode 100644 index c4197b2..0000000 --- a/src/data/amber_s/VAL_C.sgm +++ /dev/null @@ -1,201 +0,0 @@ -# -$VAL_C - 4.600000 - 17 16 28 36 1 0 1 1 - 0.000000 - 1 N 1 1 0 1 1 - N -0.382100 0.000000 - 2 H 0 0 0 1 1 - H 0.268100 0.000000 - 3 CA 0 0 0 1 1 - CT -0.343800 0.000000 - 4 HA 0 0 0 1 1 - H1 0.143800 0.000000 - 5 CB 0 0 0 1 1 - CT 0.194000 0.000000 - 6 HB 0 0 0 1 1 - HC 0.030800 0.000000 - 7 CG1 0 0 0 1 1 - CT -0.306400 0.000000 - 82HG1 0 0 0 1 1 - HC 0.083600 0.000000 - 93HG1 0 0 0 1 1 - HC 0.083600 0.000000 - 104HG1 0 0 0 1 1 - HC 0.083600 0.000000 - 11 CG2 0 0 0 1 1 - CT -0.306400 0.000000 - 122HG2 0 0 0 1 1 - HC 0.083600 0.000000 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0 0.000000 0.00000E+00 - 28 6 5 11 12 0 0 - 0 0.000000 0.00000E+00 - 29 6 5 11 13 0 0 - 0 0.000000 0.00000E+00 - 30 6 5 11 14 0 0 - 0 0.000000 0.00000E+00 - 31 3 5 11 12 0 0 - 0 0.000000 0.00000E+00 - 32 3 5 11 13 0 0 - 0 0.000000 0.00000E+00 - 33 3 5 11 14 0 0 - 0 0.000000 0.00000E+00 - 34 7 5 11 12 0 0 - 0 0.000000 0.00000E+00 - 35 7 5 11 13 0 0 - 0 0.000000 0.00000E+00 - 36 7 5 11 14 0 0 - 0 0.000000 0.00000E+00 - 1 3 16 15 17 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/VAL_N.frg b/src/data/amber_s/VAL_N.frg deleted file mode 100644 index 9c3b575..0000000 --- a/src/data/amber_s/VAL_N.frg +++ /dev/null @@ -1,38 +0,0 @@ -$VAL_N - 18 1 1 0 -VAL_N - 1 N N3 0 0 0 1 1 0.057700 0.000000 - 22H H 0 0 0 1 1 0.227200 0.000000 - 33H H 0 0 0 1 1 0.227200 0.000000 - 44H H 0 0 0 1 1 0.227200 0.000000 - 5 CA CT 0 0 0 1 1 -0.005400 0.000000 - 6 HA HP 0 0 0 1 1 0.109300 0.000000 - 7 CB CT 0 0 0 1 1 0.319600 0.000000 - 8 HB HC 0 0 0 1 1 -0.022100 0.000000 - 9 CG1 CT 0 0 0 1 1 -0.312900 0.000000 - 102HG1 HC 0 0 0 1 1 0.073500 0.000000 - 113HG1 HC 0 0 0 1 1 0.073500 0.000000 - 124HG1 HC 0 0 0 1 1 0.073500 0.000000 - 13 CG2 CT 0 0 0 1 1 -0.312900 0.000000 - 142HG2 HC 0 0 0 1 1 0.073500 0.000000 - 153HG2 HC 0 0 0 1 1 0.073500 0.000000 - 164HG2 HC 0 0 0 1 1 0.073500 0.000000 - 17 C C 2 1 0 1 1 0.616300 0.000000 - 18 O O 0 0 0 1 1 -0.572200 0.000000 - 2 1 - 3 1 - 4 1 - 5 1 - 6 5 - 7 5 - 8 7 - 9 7 - 10 9 - 11 9 - 12 9 - 13 7 - 14 13 - 15 13 - 16 13 - 17 5 - 18 17 diff --git a/src/data/amber_s/VAL_N.sgm b/src/data/amber_s/VAL_N.sgm deleted file mode 100644 index 2a0125b..0000000 --- a/src/data/amber_s/VAL_N.sgm +++ /dev/null @@ -1,215 +0,0 @@ -# -$VAL_N - 4.600000 - 18 17 31 39 0 0 1 1 - 0.000000 - 1 N 0 0 0 1 1 - N3 0.057700 0.000000 - 22H 0 0 0 1 1 - H 0.227200 0.000000 - 33H 0 0 0 1 1 - H 0.227200 0.000000 - 44H 0 0 0 1 1 - H 0.227200 0.000000 - 5 CA 0 0 0 1 1 - CT -0.005400 0.000000 - 6 HA 0 0 0 1 1 - HP 0.109300 0.000000 - 7 CB 0 0 0 1 1 - CT 0.319600 0.000000 - 8 HB 0 0 0 1 1 - HC -0.022100 0.000000 - 9 CG1 0 0 0 1 1 - CT -0.312900 0.000000 - 102HG1 0 0 0 1 1 - HC 0.073500 0.000000 - 113HG1 0 0 0 1 1 - HC 0.073500 0.000000 - 124HG1 0 0 0 1 1 - HC 0.073500 0.000000 - 13 CG2 0 0 0 1 1 - CT -0.312900 0.000000 - 142HG2 0 0 0 1 1 - HC 0.073500 0.000000 - 153HG2 0 0 0 1 1 - HC 0.073500 0.000000 - 164HG2 0 0 0 1 1 - HC 0.073500 0.000000 - 17 C 2 1 0 1 1 - C 0.616300 0.000000 - 18 O 0 0 0 1 1 - O -0.572200 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 5 0 0 - 0.000000 0.00000E+00 - 5 5 6 0 0 - 0.000000 0.00000E+00 - 6 5 7 0 0 - 0.000000 0.00000E+00 - 7 5 17 0 0 - 0.000000 0.00000E+00 - 8 7 8 0 0 - 0.000000 0.00000E+00 - 9 7 9 0 0 - 0.000000 0.00000E+00 - 10 7 13 0 0 - 0.000000 0.00000E+00 - 11 9 10 0 0 - 0.000000 0.00000E+00 - 12 9 11 0 0 - 0.000000 0.00000E+00 - 13 9 12 0 0 - 0.000000 0.00000E+00 - 14 13 14 0 0 - 0.000000 0.00000E+00 - 15 13 15 0 0 - 0.000000 0.00000E+00 - 16 13 16 0 0 - 0.000000 0.00000E+00 - 17 17 18 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 2 1 5 0 0 - 0.000000 0.00000E+00 - 4 3 1 4 0 0 - 0.000000 0.00000E+00 - 5 3 1 5 0 0 - 0.000000 0.00000E+00 - 6 4 1 5 0 0 - 0.000000 0.00000E+00 - 7 1 5 6 0 0 - 0.000000 0.00000E+00 - 8 1 5 7 0 0 - 0.000000 0.00000E+00 - 9 1 5 17 0 0 - 0.000000 0.00000E+00 - 10 6 5 7 0 0 - 0.000000 0.00000E+00 - 11 6 5 17 0 0 - 0.000000 0.00000E+00 - 12 7 5 17 0 0 - 0.000000 0.00000E+00 - 13 5 7 8 0 0 - 0.000000 0.00000E+00 - 14 5 7 9 0 0 - 0.000000 0.00000E+00 - 15 5 7 13 0 0 - 0.000000 0.00000E+00 - 16 8 7 9 0 0 - 0.000000 0.00000E+00 - 17 8 7 13 0 0 - 0.000000 0.00000E+00 - 18 9 7 13 0 0 - 0.000000 0.00000E+00 - 19 7 9 10 0 0 - 0.000000 0.00000E+00 - 20 7 9 11 0 0 - 0.000000 0.00000E+00 - 21 7 9 12 0 0 - 0.000000 0.00000E+00 - 22 10 9 11 0 0 - 0.000000 0.00000E+00 - 23 10 9 12 0 0 - 0.000000 0.00000E+00 - 24 11 9 12 0 0 - 0.000000 0.00000E+00 - 25 7 13 14 0 0 - 0.000000 0.00000E+00 - 26 7 13 15 0 0 - 0.000000 0.00000E+00 - 27 7 13 16 0 0 - 0.000000 0.00000E+00 - 28 14 13 15 0 0 - 0.000000 0.00000E+00 - 29 14 13 16 0 0 - 0.000000 0.00000E+00 - 30 15 13 16 0 0 - 0.000000 0.00000E+00 - 31 5 17 18 0 0 - 0.000000 0.00000E+00 - 1 2 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 5 17 0 0 - 0 0.000000 0.00000E+00 - 4 3 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 5 3 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 6 3 1 5 17 0 0 - 0 0.000000 0.00000E+00 - 7 4 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 8 4 1 5 7 0 0 - 0 0.000000 0.00000E+00 - 9 4 1 5 17 0 0 - 0 0.000000 0.00000E+00 - 10 1 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 11 1 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 12 1 5 7 13 0 0 - 0 0.000000 0.00000E+00 - 13 6 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 14 6 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 15 6 5 7 13 0 0 - 0 0.000000 0.00000E+00 - 16 17 5 7 8 0 0 - 0 0.000000 0.00000E+00 - 17 17 5 7 9 0 0 - 0 0.000000 0.00000E+00 - 18 17 5 7 13 0 0 - 0 0.000000 0.00000E+00 - 19 1 5 17 18 0 0 - 0 0.000000 0.00000E+00 - 20 6 5 17 18 0 0 - 0 0.000000 0.00000E+00 - 21 7 5 17 18 0 0 - 0 0.000000 0.00000E+00 - 22 5 7 9 10 0 0 - 0 0.000000 0.00000E+00 - 23 5 7 9 11 0 0 - 0 0.000000 0.00000E+00 - 24 5 7 9 12 0 0 - 0 0.000000 0.00000E+00 - 25 8 7 9 10 0 0 - 0 0.000000 0.00000E+00 - 26 8 7 9 11 0 0 - 0 0.000000 0.00000E+00 - 27 8 7 9 12 0 0 - 0 0.000000 0.00000E+00 - 28 13 7 9 10 0 0 - 0 0.000000 0.00000E+00 - 29 13 7 9 11 0 0 - 0 0.000000 0.00000E+00 - 30 13 7 9 12 0 0 - 0 0.000000 0.00000E+00 - 31 8 7 13 14 0 0 - 0 0.000000 0.00000E+00 - 32 8 7 13 15 0 0 - 0 0.000000 0.00000E+00 - 33 8 7 13 16 0 0 - 0 0.000000 0.00000E+00 - 34 5 7 13 14 0 0 - 0 0.000000 0.00000E+00 - 35 5 7 13 15 0 0 - 0 0.000000 0.00000E+00 - 36 5 7 13 16 0 0 - 0 0.000000 0.00000E+00 - 37 9 7 13 14 0 0 - 0 0.000000 0.00000E+00 - 38 9 7 13 15 0 0 - 0 0.000000 0.00000E+00 - 39 9 7 13 16 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ZN.frg b/src/data/amber_s/ZN.frg deleted file mode 100644 index 15c07a1..0000000 --- a/src/data/amber_s/ZN.frg +++ /dev/null @@ -1,8 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$ZN - 1 1 1 0 -ZN - 1ZN ZN 3 0 0 1 1 2.000000 0.000000 diff --git a/src/data/amber_s/amber.par b/src/data/amber_s/amber.par deleted file mode 100644 index 1eef736..0000000 --- a/src/data/amber_s/amber.par +++ /dev/null @@ -1,1101 +0,0 @@ -# -#This is the AMBER99 standard parameter file for NWChem 4.0 -# -Electrostatic 1-4 scaling factor 0.833333 -Relative dielectric constant 1.000000 -Parameters epsilon R* -# -Atoms -C 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CA 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CB 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CC 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CD 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CK 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CM 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CN 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CQ 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CR 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CT 12.01000 4.57730E-01 1.90800E-01 1 1111111111 - 6 2.28865E-01 1.90800E-01 -CV 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CW 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -C* 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CY 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CZ 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -C0 40.08000 1.92376E+00 1.71310E-01 1 1111111111 - 6 9.61880E-01 1.71310E-01 -H 1.00800 6.56888E-02 6.00000E-02 1 1111111111 - 1 3.28444E-02 6.00000E-02 -HC 1.00800 6.56888E-02 1.48700E-01 1 1111111111 - 1 3.28444E-02 1.48700E-01 -H1 1.00800 6.56888E-02 1.38700E-01 1 1111111111 - 1 3.28444E-02 1.38700E-01 -H2 1.00800 6.56888E-02 1.28700E-01 1 1111111111 - 1 3.28444E-02 1.28700E-01 -H3 1.00800 6.56888E-02 1.18700E-01 1 1111111111 - 1 3.28444E-02 1.18700E-01 -HA 1.00800 6.27600E-02 1.45900E-01 1 1111111111 - 1 3.13800E-02 1.45900E-01 -H4 1.00800 6.27600E-02 1.40900E-01 1 1111111111 - 1 3.13800E-02 1.40900E-01 -H5 1.00800 6.27600E-02 1.35900E-01 1 1111111111 - 1 3.13800E-02 1.35900E-01 -HO 1.00800 0.00000E+00 0.00000E+00 1 1111111111 - 1 0.00000E+00 0.00000E+00 -HS 1.00800 6.56888E-02 6.00000E-02 1 1111111111 - 1 3.28444E-02 6.00000E-02 -HW 1.00800 0.00000E+00 0.00000E+00 1 1111111111 - 1 0.00000E+00 0.00000E+00 -HP 1.00800 6.56888E-02 1.10000E-01 1 1111111111 - 1 3.28444E-02 1.10000E-01 -HZ 1.00800 6.27600E-02 1.45900E-01 1 1111111111 - 1 3.13800E-02 1.45900E-01 -F 19.00000 2.55224E-01 1.75000E-01 1 1111111111 - 9 1.27612E-01 1.75000E-01 -CL 35.45000 1.10876E+00 1.94800E-01 1 1111111111 - 17 5.54380E-01 1.94800E-01 -BR 79.90000 1.33888E+00 2.22000E-01 1 1111111111 - 35 6.69440E-01 2.22000E-01 -I 126.90000 1.67360E+00 2.35000E-01 1 1111111111 - 53 8.36800E-01 2.35000E-01 -IM 35.45000 4.18400E-01 2.47000E-01 1 1111111111 - 17 2.09200E-01 2.47000E-01 -IB 131.00000 4.18400E-01 5.00000E-01 1 1111111111 - 54 2.09200E-01 5.00000E-01 -MG 24.30500 3.74342E+00 7.92600E-02 1 1111111111 - 12 1.87171E+00 7.92600E-02 -N 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -NA 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -NB 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -NC 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -N2 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -N3 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -NT 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -N* 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -NY 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -O 16.00000 8.78640E-01 1.66120E-01 1 1111111111 - 8 4.39320E-01 1.66120E-01 -O2 16.00000 8.78640E-01 1.66120E-01 1 1111111111 - 8 4.39320E-01 1.66120E-01 -OW 16.00000 6.35968E-01 1.76830E-01 1 1111111111 - 8 3.17984E-01 1.76830E-01 -OH 16.00000 8.80314E-01 1.72100E-01 1 1111111111 - 8 4.40157E-01 1.72100E-01 -OS 16.00000 7.11280E-01 1.68370E-01 1 1111111111 - 8 3.55640E-01 1.68370E-01 -P 30.97000 8.36800E-01 2.10000E-01 1 1111111111 - 15 4.18400E-01 2.10000E-01 -S 32.06000 1.04600E+00 2.00000E-01 1 1111111111 - 16 5.23000E-01 2.00000E-01 -SH 32.06000 1.04600E+00 2.00000E-01 1 1111111111 - 16 5.23000E-01 2.00000E-01 -CU 63.55000 0.00000E+00 0.00000E+00 1 1111111111 - 29 0.00000E+00 0.00000E+00 -FE 55.00000 0.00000E+00 0.00000E+00 1 1111111111 - 26 0.00000E+00 0.00000E+00 -Li 6.94000 7.65672E-02 1.13700E-01 1 1111111111 - 3 3.82836E-02 1.13700E-01 -IP 22.99000 1.15897E-02 1.86800E-01 1 1111111111 - 11 5.79485E-03 1.86800E-01 -Na 22.99000 1.15897E-02 1.86800E-01 1 1111111111 - 11 5.79485E-03 1.86800E-01 -K 39.10000 1.37235E-03 2.65800E-01 1 1111111111 - 19 6.86175E-04 2.65800E-01 -Rb 85.47000 7.11280E-04 2.95600E-01 1 1111111111 - 37 3.55640E-04 2.95600E-01 -Cs 132.91000 3.37230E-04 3.39500E-01 1 1111111111 - 55 1.68615E-04 3.39500E-01 -Zn 65.40000 5.23000E-02 1.10000E-01 1 1111111111 - 30 2.61500E-02 1.10000E-01 -LP 3.00000 0.00000E+00 0.00000E+00 1 1111111111 - 0 0.00000E+00 0.00000E+00 -Cross -Bonds -HW -OW 0.09570 4.62750E+05 -HW -HW 0.15130 4.62750E+05 -C -C 0.15250 2.59408E+05 -C -CA 0.14090 3.92459E+05 -C -CB 0.14190 3.74050E+05 -C -CM 0.14440 3.43088E+05 -C -CT 0.15220 2.65266E+05 -C -N 0.13350 4.10032E+05 0.070000 -C -N* 0.13830 3.54803E+05 0.070000 -C -NA 0.13880 3.49782E+05 0.070000 -C -NC 0.13580 3.82418E+05 0.070000 -C -O 0.12290 4.76976E+05 0.570000 -C -O2 0.12500 5.48941E+05 0.570000 -C -OH 0.13640 3.76560E+05 0.300000 -C -OS 0.13230 3.76560E+05 -C -H4 0.10800 3.07106E+05 -C -H5 0.10800 3.07106E+05 -CA -CA 0.14000 3.92459E+05 -CA -CB 0.14040 3.92459E+05 -CA -CM 0.14330 3.57314E+05 -CA -CN 0.14000 3.92459E+05 -CA -CT 0.15100 2.65266E+05 -CA -HA 0.10800 3.07106E+05 -0.050000 -CA -H4 0.10800 3.07106E+05 -0.050000 -CA -N2 0.13400 4.02501E+05 0.070000 -CA -NA 0.13810 3.57314E+05 0.070000 -CA -NC 0.13390 4.04174E+05 0.070000 -CA -OH 0.13640 3.76560E+05 -CB -CB 0.13700 4.35136E+05 -CB -N* 0.13740 3.64845E+05 0.070000 -CB -NB 0.13910 3.46435E+05 0.070000 -CB -NC 0.13540 3.85765E+05 0.070000 -CD -HA 0.10800 3.07106E+05 -CD -CD 0.14000 3.92459E+05 -CD -CM 0.13500 4.59403E+05 -CD -CT 0.15100 2.65266E+05 -CK -H5 0.10800 3.07106E+05 -0.050000 -CK -N* 0.13710 3.68192E+05 0.070000 -CK -NB 0.13040 4.42667E+05 0.070000 -CM -CM 0.13500 4.59403E+05 -CM -CT 0.15100 2.65266E+05 -CM -HA 0.10800 3.07106E+05 -0.050000 -CM -H4 0.10800 3.07106E+05 -0.050000 -CM -H5 0.10800 3.07106E+05 -0.050000 -CM -N* 0.13650 3.74886E+05 0.070000 -CM -OS 0.12400 4.01664E+05 -CQ -H5 0.10800 3.07106E+05 -0.050000 -CQ -NC 0.13240 4.20074E+05 0.070000 -CT -CT 0.15260 2.59408E+05 -CT -HC 0.10900 2.84512E+05 -0.050000 -CT -H1 0.10900 2.84512E+05 -0.050000 -CT -H2 0.10900 2.84512E+05 -0.050000 -CT -H3 0.10900 2.84512E+05 -0.050000 -CT -HP 0.10900 2.84512E+05 -0.050000 -CT -N* 0.14750 2.82002E+05 0.070000 -CT -N2 0.14630 2.82002E+05 0.070000 -CT -OH 0.14100 2.67776E+05 0.300000 -CT -OS 0.14100 2.67776E+05 0.300000 -C* -HC 0.10800 3.07106E+05 -0.050000 -C* -CB 0.14590 3.24678E+05 -C* -CT 0.14950 2.65266E+05 -C* -CW 0.13520 4.56893E+05 -CB -CN 0.14190 3.74050E+05 -CC -CT 0.15040 2.65266E+05 -CC -CV 0.13750 4.28442E+05 -CC -CW 0.13710 4.33462E+05 -CC -NA 0.13850 3.53130E+05 0.070000 -CC -NB 0.13940 3.43088E+05 0.070000 -CN -NA 0.13800 3.58150E+05 0.070000 -CR -H5 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1.60247E+00 -3 -CT -CT -OS -C 3.14159 3.34720E+00 1 -OS -CT -OS -CT 0.00000 4.18400E-01 -3 -OS -CT -OS -CT 3.14159 3.55640E+00 -2 -OS -CT -OS -CT 3.14159 5.64840E+00 1 -N* -CT -OS -CT 0.00000 1.60247E+00 -3 -N* -CT -OS -CT 0.00000 2.71960E+00 2 -CT -CZ -CZ -HZ 0.00000 0.00000E+00 1 -O -C -OS -CT 3.14159 1.12968E+01 -2 -O -C -OS -CT 3.14159 5.85760E+00 1 -OS -CT -N* -CK 0.00000 0.00000E+00 -2 -OS -CT -N* -CK 0.00000 1.04600E+01 1 -OS -CT -N* -CM 0.00000 0.00000E+00 -2 -OS -CT -N* -CM 0.00000 1.04600E+01 1 -OS -CT -CT -OS 0.00000 6.02496E-01 -3 -OS -CT -CT -OS 0.00000 4.91620E+00 2 -OS -CT -CT -OH 0.00000 6.02496E-01 -3 -OS -CT -CT -OH 0.00000 4.91620E+00 2 -OH -CT -CT -OH 0.00000 6.02496E-01 -3 -OH -CT -CT -OH 0.00000 4.91620E+00 2 -F -CT -CT -F 3.14159 5.02080E+00 1 -CL -CT -CT -CL 3.14159 1.88280E+00 1 -BR -CT -CT -BR 3.14159 0.00000E+00 1 -H1 -CT -CT -OS 0.00000 1.04600E+00 1 -H1 -CT -CT -OH 0.00000 1.04600E+00 1 -H1 -CT -CT -F 0.00000 7.94960E-01 1 -H1 -CT -CT -CL 0.00000 1.04600E+00 1 -H1 -CT -CT -BR 0.00000 2.30120E+00 1 -HC -CT -CT -OS 0.00000 1.04600E+00 1 -HC -CT -CT -OH 0.00000 1.04600E+00 1 -HC -CT -CT -f 0.00000 7.94960E-01 1 -HC -CT -CT -CL 0.00000 1.04600E+00 1 -HC -CT -CT -BR 0.00000 2.30120E+00 1 -H1 -CT -NT -LP 0.00000 0.00000E+00 3 -CT -CT -NT -LP 0.00000 0.00000E+00 3 -CT -C -N -LP 3.14159 0.00000E+00 2 -O -C -N -LP 3.14159 0.00000E+00 2 -H1 -CT -OH -LP 0.00000 0.00000E+00 3 -CT -CT -OH -LP 0.00000 0.00000E+00 3 -H1 -CT -OS -LP 0.00000 0.00000E+00 3 -H2 -CT -OS -LP 0.00000 0.00000E+00 3 -CT -CT -OS -LP 0.00000 0.00000E+00 3 -CM -CM -OS -LP 3.14159 0.00000E+00 2 -HA -CM -OS -LP 3.14159 0.00000E+00 2 -H4 -CM -OS -LP 3.14159 0.00000E+00 2 -Improper dihedrals - - -C -O 3.14159 4.39320E+01 2 - -O2 -C -O2 3.14159 4.39320E+01 2 - - -N -H 3.14159 4.18400E+00 2 - - -N2 -H 3.14159 4.18400E+00 2 - - -NA -H 3.14159 4.18400E+00 2 - -N2 -CA -N2 3.14159 4.39320E+01 2 - -CT -N -CT 3.14159 4.18400E+00 2 - - -CA -HA 3.14159 4.60240E+00 2 - - -CW -H4 3.14159 4.60240E+00 2 - - -CR -H5 3.14159 4.60240E+00 2 - - -CV -H4 3.14159 4.60240E+00 2 - - -CQ -H5 3.14159 4.60240E+00 2 - - -CK -H5 3.14159 4.60240E+00 2 - - -CM -H4 3.14159 4.60240E+00 2 - - -CM -HA 3.14159 4.60240E+00 2 - - -CA -H4 3.14159 4.60240E+00 2 - - -CA -H5 3.14159 4.60240E+00 2 -CK -CB -N* -CT 3.14159 4.18400E+00 2 -CM -C -N* -CT 3.14159 4.18400E+00 2 -CM -C -CM -CT 3.14159 4.60240E+00 2 -CT -O -C -OH 3.14159 4.39320E+01 2 -NA -CV -CC -CT 3.14159 4.60240E+00 2 -NB -CW -CC -CT 3.14159 4.60240E+00 2 -NA -CW -CC -CT 3.14159 4.60240E+00 2 -CW -CB -C* -CT 3.14159 4.60240E+00 2 -CA -CA -CA -CT 3.14159 4.60240E+00 2 -C -CM -CM -CT 3.14159 4.60240E+00 2 -NC -CM -CA -N2 3.14159 4.60240E+00 2 -CB -NC -CA -N2 3.14159 4.60240E+00 2 -NA -NC -CA -N2 3.14159 4.60240E+00 2 -CA -CA -C -OH 3.14159 4.60240E+00 2 -CA -CA -CA -OH 3.14159 4.60240E+00 2 -H5 -O -C -OH 3.14159 4.60240E+00 2 -H5 -O -C -OS 3.14159 4.60240E+00 2 -CM -CT -CM -HA 3.14159 4.60240E+00 2 -CA -CA -CA -BR 3.14159 4.60240E+00 2 -CM -H4 -C -O 3.14159 4.60240E+00 2 -C -CT -N -H 3.14159 4.60240E+00 2 -C -CT -N -O 3.14159 4.60240E+00 2 -# -Atom types -# -# Definition of the atom types -# -# This file contains the definition of AMBER atom types in terms of number and -# type of neighbor atoms. -# -# Note that the order in which the definitions are given is important. -# For each atom the last applicable entry in this file will be used, i.e. -# atom type definitions are given in increasing specificity. -# -# Atomic number increased by 200 means singly protonated -# 400 doubly -# 600 triply -# 800 un-protonated -# 1000 one non-hydrogen -# 2000 two non-hydrogens -# 3000 three non-hydrogens -# 4000 four non-hydrogens -# -# Atom number 3500 would signify any unprotonated atom with three non-hydrogens -# -# -# Each entry contains: -# -# 1 a4 atom type name -# -# 2 i7 atomic number -# -# 3 i3 atom saturation : 0 = undetermined, always applies -# 1 = aliphatic; -# 2 = double bond; -# 3 = aromatic; -# -# 4 i5 aliphatic ring : -1 = not in aliphatic ring -# 0 = any -# 1 = in at least one aliphatic ring -# 3 = in 3-membered aliphatic ring -# 4 = in 4-membered aliphatic ring -# 5 = in 5-membered aliphatic ring -# 6 = in 6-membered aliphatic ring -# 56 = junction 5 & 6 membered aliphatic rings -# 66 = junction two 6 membered aliphatic rings -# -# 5 i5 aromatic ring : -1 = not in aromatic ring -# 0 = any -# 1 = in at least one aromatic ring -# 5 = in 5-membered aromatic ring -# 6 = in 6-membered aromatic ring -# 56 = junction 5 & 6 membered aromatic rings -# 66 = junction two 6 membered aromatic rings -# 666 = junction three 6 membered aromatic rings -# -# 6 i3 number of neighbors : -1 = no neighbors -# 0 = any number of neighbors -# -# 7 i7 atom num neighbor 1 -# -# 8 i3 num n1 neighbors 0 = any number of neighbors -# -# 9 i7 atom num neighb n11 -# -# 10 i7 atom num neighb n12 -# -# 11 i7 atom num neighb n13 -# -# 12 i7 atom num neighbor 2 -# -# 13 i3 num n2 neighbors 0 = any number of neighbors -# -# 14 i7 atom num neighb n21 -# -# 15 i7 atom num neighb n22 -# -# 16 i7 atom num neighb n23 -# -# 17 i7 atom num neighbor 3 -# -# 18 i3 num n3 neighbors 0 = any number of neighbors -# -# 19 i7 atom num neighb n31 -# -# 20 i7 atom num neighb n32 -# -# 21 i7 atom num neighb n33 -# -# -# -# 1 2 3 4 5 -#23456789 123456789 123456789 123456789 123456789 12345678 -# 1 2 3 4 5 6 7 8 9 10 11 -# 12 13 14 15 16 -# 17 18 19 20 21 -# -H 1 0 0 0 1 7 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -HO 1 0 0 0 1 208 2 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -HS 1 0 0 0 1 16 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -HA 1 0 0 0 1 6 3 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -HC 1 0 0 0 1 6 4 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H1 1 0 0 0 1 6 4 7 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H1 1 0 0 0 1 6 4 8 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H1 1 0 0 0 1 6 4 16 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H2 1 0 0 0 1 6 4 7 7 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H2 1 0 0 0 1 6 4 7 8 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H2 1 0 0 0 1 6 4 8 8 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H3 1 0 0 0 1 6 4 7 7 7 - 0 0 0 0 0 - 0 0 0 0 0 -# -H3 1 0 0 0 1 6 4 7 7 8 - 0 0 0 0 0 - 0 0 0 0 0 -# -H3 1 0 0 0 1 6 4 7 8 8 - 0 0 0 0 0 - 0 0 0 0 0 -# -H3 1 0 0 0 1 6 4 8 8 8 - 0 0 0 0 0 - 0 0 0 0 0 -# -HP 1 0 0 0 1 6 4 607 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -HP 1 0 0 0 1 6 4 1407 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H4 1 0 0 0 1 6 3 7 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H4 1 0 0 0 1 6 3 8 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H5 1 0 0 0 1 6 3 7 7 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H5 1 0 0 0 1 6 3 7 8 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H5 1 0 0 0 1 6 3 8 8 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -HW 1 0 0 0 1 408 2 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -CT 6 0 0 0 4 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -CA 6 2 0 0 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -# CZ in arginine -# -CA 6 0 0 0 3 207 3 0 0 0 - 407 3 0 0 0 - 407 3 0 0 0 -# -# aromatic carbon in 6-membered ring -# -CA 6 0 0 6 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -CM 6 2 0 0 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -C 6 0 0 0 3 8 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -CV 6 0 0 5 3 6 0 0 0 0 - 7 2 0 0 0 - 0 0 0 0 0 -# -CB 6 0 0 56 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -CR 6 0 0 5 3 7 0 0 0 0 - 7 0 0 0 0 - 0 0 0 0 0 -# -CK 6 0 0 5 3 807 3 0 0 0 - 7 0 0 0 0 - 0 0 0 0 0 -# -CW 6 0 0 5 3 6 0 0 0 0 - 207 0 0 0 0 - 0 0 0 0 0 -# -C* 6 0 0 5 3 6 0 0 0 0 - 6 0 0 0 0 - 0 0 0 0 0 -# -CC 806 0 0 5 3 7 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -CN 6 0 0 56 3 206 0 0 0 0 - 207 0 0 0 0 - 0 0 0 0 0 -# -CQ 6 0 0 6 3 7 2 0 0 0 - 7 2 0 0 0 - 0 0 0 0 0 -# -# guanidinium ion -# -N2 7 0 0 0 3 6 3 7 7 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -# aromatic amine -# -N2 7 0 0 0 3 6 3 0 0 0 - 1 1 0 0 0 - 1 1 0 0 0 -# -N2 7 0 0 0 3 6 3 0 0 0 - 6 3 0 0 0 - 0 0 0 0 0 -# -N 7 0 0 0 3 6 3 8 0 0 - 1 1 0 0 0 - 0 0 0 0 0 -# -# proline -# -N 7 0 0 0 3 6 3 8 6 0 - 6 4 6 6 1 - 6 4 6 1 1 -# -NA 207 0 0 5 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -NA 207 0 0 6 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -NB 7 0 0 5 2 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -NC 7 0 0 6 2 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -N* 7 0 0 5 3 6 4 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -N* 7 0 0 6 3 6 4 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -N3 7 0 0 0 4 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -# NE in arginine -# -N2 7 0 0 0 3 206 4 0 0 0 - 6 3 407 407 0 - 0 0 0 0 0 -# -OH 8 0 0 0 2 6 0 0 0 0 - 1 1 0 0 0 - 0 0 0 0 0 -# -OH 8 0 0 0 2 15 0 0 0 0 - 1 1 0 0 0 - 0 0 0 0 0 -# -OS 8 0 0 0 2 6 0 0 0 0 - 6 0 0 0 0 - 0 0 0 0 0 -# -OS 8 0 0 0 2 6 0 0 0 0 - 15 4 8 8 0 - 0 0 0 0 0 -# -OS 8 0 0 0 2 15 4 8 8 0 - 15 4 8 8 0 - 0 0 0 0 0 -# -O 8 0 0 0 1 6 3 7 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -O2 8 0 0 0 1 6 3 1808 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -O2 8 0 0 0 1 15 4 1808 1808 0 - 0 0 0 0 0 - 0 0 0 0 0 -# carboxylic acids COOH have types C O OH HO -# -O 8 0 0 0 1 6 3 6 208 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -O 8 0 0 0 1 6 3 6 2008 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -OW 8 0 0 0 2 1 1 0 0 0 - 1 1 0 0 0 - 0 0 0 0 0 -# -P 15 0 0 0 4 8 0 0 0 0 - 8 0 0 0 0 - 8 0 0 0 0 -# -S 16 0 0 0 2 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -SH 16 0 0 0 2 1 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -SH 16 0 0 0 1 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -CL 17 0 0 0 1 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -End \ No newline at end of file diff --git a/src/data/amber_s/amber95.par b/src/data/amber_s/amber95.par deleted file mode 100644 index a145c77..0000000 --- a/src/data/amber_s/amber95.par +++ /dev/null @@ -1,878 +0,0 @@ -# -# This is the AMBER96 standard parameter file for NWChem 3.3 -# -Electrostatic 1-4 scaling factor 0.833333 -Relative dielectric constant 1.000000 -Parameters epsilon R* -# -Atoms -BR 79.90000 0.00000E+00 0.00000E+00 1 1111111111 - 35 0.00000E+00 0.00000E+00 -C 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CA 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CB 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CC 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CK 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CM 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CN 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CQ 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CR 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CT 12.01000 4.57729E-01 1.90800E-01 1 1111111111 - 6 2.28864E-01 1.90800E-01 -CV 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -CW 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -C* 12.01000 3.59824E-01 1.90800E-01 1 1111111111 - 6 1.79912E-01 1.90800E-01 -C0 40.08000 0.00000E+00 0.00000E+00 1 1111111111 - 6 0.00000E+00 0.00000E+00 -F 19.00000 2.55224E-01 1.75000E-01 1 1111111111 - 9 1.27612E-01 1.75000E-01 -H 1.00800 6.56887E-02 6.00000E-02 1 1111111111 - 1 3.28444E-02 6.00000E-02 -HC 1.00800 6.56887E-02 1.48700E-01 1 1111111111 - 1 3.28444E-02 1.48700E-01 -H1 1.00800 6.56887E-02 1.38700E-01 1 1111111111 - 1 3.28444E-02 1.38700E-01 -H2 1.00800 6.56887E-02 1.28700E-01 1 1111111111 - 1 3.28444E-02 1.28700E-01 -H3 1.00800 6.56887E-02 1.18700E-01 1 1111111111 - 1 3.28444E-02 1.18700E-01 -HA 1.00800 6.27598E-02 1.45900E-01 1 1111111111 - 1 3.13799E-02 1.45900E-01 -H4 1.00800 6.27598E-02 1.40900E-01 1 1111111111 - 1 3.13799E-02 1.40900E-01 -H5 1.00800 6.27598E-02 1.35900E-01 1 1111111111 - 1 3.13799E-02 1.35900E-01 -HO 1.00800 0.00000E+00 0.00000E+00 1 1111111111 - 1 0.00000E+00 0.00000E+00 -HS 1.00800 6.56887E-02 6.00000E-02 1 1111111111 - 1 3.28444E-02 6.00000E-02 -HW 1.00800 0.00000E+00 0.00000E+00 1 1111111111 - 1 0.00000E+00 0.00000E+00 -HP 1.00800 6.56887E-02 1.10000E-01 1 1111111111 - 1 3.28444E-02 1.10000E-01 -I 126.90000 1.67361E+00 2.35000E-01 1 1111111111 - 53 8.36805E-01 2.35000E-01 -IM 35.45000 4.18399E-01 2.47000E-01 1 1111111111 - 17 2.09200E-01 2.47000E-01 -IP 22.99000 1.15896E-02 1.86800E-01 1 1111111111 - 11 5.79480E-03 1.86800E-01 -IB 131.00000 4.18399E-01 5.00000E-01 1 1111111111 - 54 2.09200E-01 5.00000E-01 -N 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -NA 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -NB 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -NC 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -N2 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -N3 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -N* 14.01000 7.11280E-01 1.82400E-01 1 1111111111 - 7 3.55640E-01 1.82400E-01 -O 16.00000 8.78640E-01 1.66120E-01 1 1111111111 - 8 4.39320E-01 1.66120E-01 -OW 16.00000 6.35968E-01 1.76830E-01 1 1111111111 - 8 3.17984E-01 1.76830E-01 -OH 16.00000 8.80313E-01 1.72100E-01 1 1111111111 - 8 4.40157E-01 1.72100E-01 -OS 16.00000 7.11280E-01 1.68370E-01 1 1111111111 - 8 3.55640E-01 1.68370E-01 -O2 16.00000 8.78640E-01 1.66120E-01 1 1111111111 - 8 4.39320E-01 1.66120E-01 -P 30.97000 8.36800E-01 2.10000E-01 1 1111111111 - 15 4.18400E-01 2.10000E-01 -S 32.06000 1.04600E+00 2.00000E-01 1 1111111111 - 16 5.23000E-01 2.00000E-01 -SH 32.06000 1.04600E+00 2.00000E-01 1 1111111111 - 16 5.23000E-01 2.00000E-01 -# -Cross -# -Bonds -HW -OW 0.09570 4.62750E+05 -HW -HW 0.15130 4.62750E+05 -C -CA 0.14090 3.92459E+05 -C -CB 0.14190 3.74050E+05 -C -CM 0.14440 3.43088E+05 -C -CT 0.15220 2.65266E+05 -C -N* 0.13830 3.54803E+05 0.070000 -C -NA 0.13880 3.49782E+05 0.070000 -C -NC 0.13580 3.82418E+05 0.070000 -C -O 0.12290 4.76976E+05 0.570000 -C -O2 0.12500 5.48941E+05 0.570000 -C -OH 0.13640 3.76560E+05 0.300000 -CA -CA 0.14000 3.92459E+05 -CA -CB 0.14040 3.92459E+05 -CA -CM 0.14330 3.57314E+05 -CA -CT 0.15100 2.65266E+05 -CA -HA 0.10800 3.07106E+05 -0.050000 -CA -H4 0.10800 3.07106E+05 -0.050000 -CA -N2 0.13400 4.02501E+05 0.070000 -CA -NA 0.13810 3.57314E+05 0.070000 -CA -NC 0.13390 4.04174E+05 0.070000 -CB -CB 0.13700 4.35136E+05 -CB -N* 0.13740 3.64845E+05 0.070000 -CB -NB 0.13910 3.46435E+05 0.070000 -CB -NC 0.13540 3.85765E+05 0.070000 -CK -H5 0.10800 3.07106E+05 -0.050000 -CK -N* 0.13710 3.68192E+05 0.070000 -CK -NB 0.13040 4.42667E+05 0.070000 -CM -CM 0.13500 4.59403E+05 -CM -CT 0.15100 2.65266E+05 -CM -HA 0.10800 3.07106E+05 -0.050000 -CM -H4 0.10800 3.07106E+05 -0.050000 -CM -H5 0.10800 3.07106E+05 -0.050000 -CM -N* 0.13650 3.74886E+05 0.070000 -CQ -H5 0.10800 3.07106E+05 -0.050000 -CQ -NC 0.13240 4.20074E+05 0.070000 -CT -CT 0.15260 2.59408E+05 -CT -HC 0.10900 2.84512E+05 -0.050000 -CT -H1 0.10900 2.84512E+05 -0.050000 -CT -H2 0.10900 2.84512E+05 -0.050000 -CT -H3 0.10900 2.84512E+05 -0.050000 -CT -HP 0.10900 2.84512E+05 -0.050000 -CT -N* 0.14750 2.82002E+05 0.070000 -CT -N2 0.14630 2.82002E+05 0.070000 -CT -OH 0.14100 2.67776E+05 0.300000 -CT -OS 0.14100 2.67776E+05 0.300000 -H -N2 0.10100 3.63171E+05 0.270000 -H -N* 0.10100 3.63171E+05 0.270000 -H -NA 0.10100 3.63171E+05 0.270000 -HO -OH 0.09600 4.62750E+05 0.190000 -HO -OS 0.09600 4.62750E+05 0.190000 -O2 -P 0.14800 4.39320E+05 -OH -P 0.16100 1.92464E+05 -OS -P 0.16100 1.92464E+05 -C* -HC 0.10800 3.07106E+05 -0.050000 -C -N 0.13350 4.10032E+05 0.070000 -C* -CB 0.14590 3.24678E+05 -C* -CT 0.14950 2.65266E+05 -C* -CW 0.13520 4.56893E+05 -CA -CN 0.14000 3.92459E+05 -CB -CN 0.14190 3.74050E+05 -CC -CT 0.15040 2.65266E+05 -CC -CV 0.13750 4.28442E+05 -CC -CW 0.13710 4.33462E+05 -CC -NA 0.13850 3.53130E+05 0.070000 -CC -NB 0.13940 3.43088E+05 0.070000 -CN -NA 0.13800 3.58150E+05 0.070000 -CR -H5 0.10800 3.07106E+05 -0.050000 -CR -NA 0.13430 3.99154E+05 0.070000 -CR -NB 0.13350 4.08358E+05 0.070000 -CT -N 0.14490 2.82002E+05 0.070000 -CT -N3 0.14710 3.07106E+05 0.070000 -CT -S 0.18100 1.89954E+05 0.110000 -CT -SH 0.18100 1.98322E+05 0.110000 -CV -H4 0.10800 3.07106E+05 -0.050000 -CV -NB 0.13940 3.43088E+05 0.070000 -CW -H4 0.10800 3.07106E+05 -0.050000 -CW -NA 0.13810 3.57314E+05 0.070000 -H -N 0.10100 3.63171E+05 0.270000 -H -N3 0.10100 3.63171E+05 0.270000 -HS -SH 0.13360 2.29283E+05 0.190000 -S -S 0.20380 1.38909E+05 -CT -F 0.13800 3.07106E+05 -# -Angles -HW -OW -HW 1.82422 8.36800E+02 -HW -HW -OW 2.22948 0.00000E+00 -CB -C -NA 1.94255 5.85760E+02 -CB -C -O 2.24798 6.69440E+02 -CM -C -NA 1.99142 5.85760E+02 -CM -C -O 2.18690 6.69440E+02 -CT -C -O 2.10138 6.69440E+02 -CT -C -O2 2.04204 5.85760E+02 -CT -C -OH 2.04204 5.85760E+02 -N* -C -NA 2.01411 5.85760E+02 -N* -C -NC 2.06996 5.85760E+02 -N* -C -O 2.11010 6.69440E+02 -NA -C -O 2.10487 6.69440E+02 -NC -C -O 2.13803 6.69440E+02 -CT -C -N 2.03505 5.85760E+02 -N -C -O 2.14501 6.69440E+02 -O -C -O 2.19911 6.69440E+02 -O2 -C -O2 2.19911 6.69440E+02 -O -C -OH 2.19911 6.69440E+02 -CA -C -CA 2.09440 5.27184E+02 -CA -C -OH 2.09440 5.85760E+02 -C -CA -CA 2.09440 5.27184E+02 -CA -CA -CA 2.09440 5.27184E+02 -CA -CA -CB 2.09440 5.27184E+02 -CA -CA -CT 2.09440 5.85760E+02 -CA -CA -HA 2.09440 2.92880E+02 -CA -CA -H4 2.09440 2.92880E+02 -CB -CA -HA 2.09440 2.92880E+02 -CB -CA -H4 2.09440 2.92880E+02 -CB -CA -N2 2.15548 5.85760E+02 -CB -CA -NC 2.04727 5.85760E+02 -CM -CA -N2 2.09614 5.85760E+02 -CM -CA -NC 2.12057 5.85760E+02 -N2 -CA -NA 2.02458 5.85760E+02 -N2 -CA -NC 2.08218 5.85760E+02 -NA -CA -NC 2.15199 5.85760E+02 -C -CA -HA 2.09440 2.92880E+02 -N2 -CA -N2 2.09440 5.85760E+02 -CN -CA -HA 2.09440 2.92880E+02 -CA -CA -CN 2.09440 5.27184E+02 -C -CB -CB 2.08043 5.27184E+02 -C -CB -NB 2.26893 5.85760E+02 -CA -CB -CB 2.04727 5.27184E+02 -CA -CB -NB 2.31082 5.85760E+02 -CB -CB -N* 1.85354 5.85760E+02 -CB -CB -NB 1.92684 5.85760E+02 -CB -CB -NC 2.22879 5.85760E+02 -N* -CB -NC 2.20261 5.85760E+02 -C* -CB -CA 2.35445 5.27184E+02 -C* -CB -CN 1.89892 5.27184E+02 -CA -CB -CN 2.02807 5.27184E+02 -H5 -CK -N* 2.14763 2.92880E+02 -H5 -CK -NB 2.14763 2.92880E+02 -N* -CK -NB 1.98793 5.85760E+02 -C -CM -CM 2.10661 5.27184E+02 -C -CM -CT 2.08916 5.85760E+02 -C -CM -HA 2.08916 2.92880E+02 -C -CM -H4 2.08916 2.92880E+02 -CA -CM -CM 2.04204 5.27184E+02 -CA -CM -HA 2.15199 2.92880E+02 -CA -CM -H4 2.15199 2.92880E+02 -CM -CM -CT 2.08916 5.85760E+02 -CM -CM -HA 2.08916 2.92880E+02 -CM -CM -H4 2.08916 2.92880E+02 -CM -CM -N* 2.11534 5.85760E+02 -H4 -CM -N* 2.07869 2.92880E+02 -H5 -CQ -NC 2.01498 2.92880E+02 -NC -CQ -NC 2.25322 5.85760E+02 -CM -CT -HC 1.91114 4.18400E+02 -CT -CT -CT 1.91114 3.34720E+02 -CT -CT -HC 1.91114 4.18400E+02 -CT -CT -H1 1.91114 4.18400E+02 -CT -CT -H2 1.91114 4.18400E+02 -CT -CT -HP 1.91114 4.18400E+02 -CT -CT -N* 1.91114 4.18400E+02 -CT -CT -OH 1.91114 4.18400E+02 -CT -CT -OS 1.91114 4.18400E+02 -HC -CT -HC 1.91114 2.92880E+02 -H1 -CT -H1 1.91114 2.92880E+02 -HP -CT -HP 1.91114 2.92880E+02 -H2 -CT -N* 1.91114 4.18400E+02 -H1 -CT -N* 1.91114 4.18400E+02 -H1 -CT -OH 1.91114 4.18400E+02 -H1 -CT -OS 1.91114 4.18400E+02 -H2 -CT -OS 1.91114 4.18400E+02 -N* -CT -OS 1.91114 4.18400E+02 -H1 -CT -N 1.91114 4.18400E+02 -C -CT -H1 1.91114 4.18400E+02 -C -CT -HP 1.91114 4.18400E+02 -H1 -CT -S 1.91114 4.18400E+02 -H1 -CT -SH 1.91114 4.18400E+02 -CT -CT -S 2.00189 4.18400E+02 -CT -CT -SH 1.89543 4.18400E+02 -H2 -CT -H2 1.91114 2.92880E+02 -H1 -CT -N2 1.91114 4.18400E+02 -HP -CT -N3 1.91114 4.18400E+02 -CA -CT -CT 1.98968 5.27184E+02 -C -CT -HC 1.91114 4.18400E+02 -C -CT -N 1.92161 5.27184E+02 -CT -CT -N2 1.94081 6.69440E+02 -CT -CT -N 1.91463 6.69440E+02 -C -CT -CT 1.93906 5.27184E+02 -CA -CT -HC 1.91114 4.18400E+02 -CT -CT -N3 1.94081 6.69440E+02 -CC -CT -CT 1.97397 5.27184E+02 -CC -CT -HC 1.91114 4.18400E+02 -C -CT -N3 1.94081 6.69440E+02 -C* -CT -CT 2.01760 5.27184E+02 -C* -CT -HC 1.91114 4.18400E+02 -CT -CC -NA 2.09440 5.85760E+02 -CT -CC -CV 2.09440 5.85760E+02 -CT -CC -NB 2.09440 5.85760E+02 -CV -CC -NA 2.09440 5.85760E+02 -CW -CC -NA 2.09440 5.85760E+02 -CW -CC -NB 2.09440 5.85760E+02 -CT -CC -CW 2.09440 5.85760E+02 -H5 -CR -NA 2.09440 2.92880E+02 -H5 -CR -NB 2.09440 2.92880E+02 -NA -CR -NA 2.09440 5.85760E+02 -NA -CR -NB 2.09440 5.85760E+02 -CC -CV -H4 2.09440 2.92880E+02 -CC -CV -NB 2.09440 5.85760E+02 -H4 -CV -NB 2.09440 2.92880E+02 -CC -CW -H4 2.09440 2.92880E+02 -CC -CW -NA 2.09440 5.85760E+02 -H4 -CW -NA 2.09440 2.92880E+02 -C* -CW -H4 2.09440 2.92880E+02 -C* -CW -NA 1.89717 5.85760E+02 -CT -C* -CW 2.18166 5.85760E+02 -CB -C* -CT 2.24449 5.85760E+02 -CB -C* -CW 1.85703 5.27184E+02 -CA -CN -NA 2.31780 5.85760E+02 -CB -CN -NA 1.82212 5.85760E+02 -CA -CN -CB 2.14152 5.27184E+02 -C -N -CT 2.12756 4.18400E+02 -C -N -H 2.09440 2.51040E+02 -CT -N -H 2.06019 2.51040E+02 -CT -N -CT 2.05949 4.18400E+02 -H -N -H 2.09440 2.92880E+02 -C -N* -CM 2.12232 5.85760E+02 -C -N* -CT 2.05251 5.85760E+02 -C -N* -H 2.08043 2.51040E+02 -CB -N* -CK 1.83958 5.85760E+02 -CB -N* -CT 2.19562 5.85760E+02 -CB -N* -H 2.19562 2.51040E+02 -CK -N* -CT 2.24798 5.85760E+02 -CK -N* -H 2.24798 2.51040E+02 -CM -N* -CT 2.11534 5.85760E+02 -CM -N* -H 2.11534 2.51040E+02 -CA -N2 -H 2.09440 2.92880E+02 -H -N2 -H 2.09440 2.92880E+02 -CT -N2 -H 2.06647 2.92880E+02 -CA -N2 -CT 2.15025 4.18400E+02 -CT -N3 -H 1.91114 4.18400E+02 -CT -N3 -CT 1.91114 4.18400E+02 -H -N3 -H 1.91114 2.92880E+02 -C -NA -C 2.20610 5.85760E+02 -C -NA -CA 2.18515 5.85760E+02 -C -NA -H 2.03854 2.51040E+02 -CA -NA -H 2.05949 2.51040E+02 -CC -NA -CR 2.09440 5.85760E+02 -CC -NA -H 2.09440 2.51040E+02 -CR -NA -CW 2.09440 5.85760E+02 -CR -NA -H 2.09440 2.51040E+02 -CW -NA -H 2.09440 2.51040E+02 -CN -NA -CW 1.94779 5.85760E+02 -CN -NA -H 2.14850 2.51040E+02 -CB -NB -CK 1.81165 5.85760E+02 -CC -NB -CR 2.04204 5.85760E+02 -CR -NB -CV 2.04204 5.85760E+02 -C -NC -CA 2.10312 5.85760E+02 -CA -NC -CB 1.95826 5.85760E+02 -CA -NC -CQ 2.06996 5.85760E+02 -CB -NC -CQ 1.93732 5.85760E+02 -C -OH -HO 1.97222 2.92880E+02 -CT -OH -HO 1.89368 4.60240E+02 -HO -OH -P 1.89368 3.76560E+02 -CT -OS -CT 1.91114 5.02080E+02 -CT -OS -P 2.10312 8.36800E+02 -P -OS -P 2.10312 8.36800E+02 -O2 -P -OH 1.88897 3.76560E+02 -O2 -P -O2 2.09265 1.17152E+03 -O2 -P -OS 1.88897 8.36800E+02 -OH -P -OS 1.79071 3.76560E+02 -OS -P -OS 1.79071 3.76560E+02 -CT -S -CT 1.72613 5.18816E+02 -CT -S -S 1.80991 5.69024E+02 -CT -SH -HS 1.67552 3.59824E+02 -HS -SH -HS 1.60692 2.92880E+02 -F -CT -F 1.90415 6.44336E+02 -F -CT -H1 1.91114 2.92880E+02 -# -Proper dihedrals - -C -CA - 3.14159 1.51670E+01 2 - -C -CB - 3.14159 1.25520E+01 2 - -C -CM - 3.14159 9.10020E+00 2 - -C -N* - 3.14159 6.06680E+00 2 - -C -NA - 3.14159 5.64840E+00 2 - -C -NC - 3.14159 1.67360E+01 2 - -C -OH - 3.14159 3.76560E+00 2 - -C -CT - 0.00000 0.00000E+00 2 - -CA -CA - 3.14159 1.51670E+01 2 - -CA -CB - 3.14159 1.46440E+01 2 - -CA -CM - 3.14159 1.06692E+01 2 - -CA -CT - 0.00000 0.00000E+00 2 - -CA -N2 - 3.14159 1.00416E+01 2 - -CA -NA - 3.14159 6.27600E+00 2 - -CA -NC - 3.14159 2.00832E+01 2 - -CB -CB - 3.14159 2.28028E+01 2 - -CB -N* - 3.14159 6.90360E+00 2 - -CB -NB - 3.14159 1.06692E+01 2 - -CB -NC - 3.14159 1.73636E+01 2 - -CK -N* - 3.14159 7.11280E+00 2 - -CK -NB - 3.14159 4.18400E+01 2 - -CM -CM - 3.14159 2.78236E+01 2 - -CM -CT - 0.00000 0.00000E+00 3 - -CM -N* - 3.14159 7.74040E+00 2 - -CQ -NC - 3.14159 2.84512E+01 2 - -CT -CT - 0.00000 6.50844E-01 3 - -CT -N - 0.00000 0.00000E+00 2 - -CT -N* - 0.00000 0.00000E+00 2 - -CT -N2 - 0.00000 0.00000E+00 3 - -CT -OH - 0.00000 6.97333E-01 3 - -CT -OS - 0.00000 1.60387E+00 3 - -OH -P - 0.00000 1.04600E+00 3 - -OS -P - 0.00000 1.04600E+00 3 - -C -N - 3.14159 1.04600E+01 2 - -CT -N3 - 0.00000 6.50844E-01 3 - -CT -S - 0.00000 1.39467E+00 3 - -CT -SH - 0.00000 1.04600E+00 3 - -C* -CB - 3.14159 7.00820E+00 2 - -C* -CT - 0.00000 0.00000E+00 2 - -C* -CW - 3.14159 2.73006E+01 2 - -CA -CN - 3.14159 1.51670E+01 2 - -CB -CN - 3.14159 1.25520E+01 2 - -CC -CT - 0.00000 0.00000E+00 2 - -CC -CV - 3.14159 2.15476E+01 2 - -CC -CW - 3.14159 2.24890E+01 2 - -CC -NA - 3.14159 5.85760E+00 2 - -CC -NB - 3.14159 1.00416E+01 2 - -CN -NA - 3.14159 6.38060E+00 2 - -CR -NA - 3.14159 9.72780E+00 2 - -CR -NB - 3.14159 2.09200E+01 2 - -CV -NB - 3.14159 1.00416E+01 2 - -CW -NA - 3.14159 6.27600E+00 2 -CT -CT -OS -CT 0.00000 1.60247E+00 -3 -CT -CT -OS -CT 3.14159 4.18400E-01 2 -C -CT -N -C 3.14159 1.25520E+00 -2 -C -CT -N -C 0.00000 3.55640E+00 1 -N -C -CT -N 3.14159 1.25520E+00 -2 -N -C -CT -N 0.00000 3.55640E+00 1 -CT -CT -N -C 3.14159 2.09200E+00 -4 -CT -CT -N -C 3.14159 6.27600E-01 -3 -CT -CT -N -C 0.00000 2.21752E+00 1 -N -C -CT -CT 0.00000 4.18400E-01 -4 -N -C -CT -CT 0.00000 2.92880E-01 2 -O -C -N -H 3.14159 1.04600E+01 -2 -O -C -N -H 0.00000 8.36800E+00 1 -CT -S -S -CT 0.00000 1.46440E+01 -2 -CT -S -S -CT 0.00000 2.51040E+00 3 -OS -CT -CT -OS 0.00000 6.02496E-01 -3 -OS -CT -CT -OS 0.00000 4.18400E+00 2 -OS -CT -CT -OH 0.00000 6.02496E-01 -3 -OS -CT -CT -OH 0.00000 4.18400E+00 2 -OH -CT -CT -OH 0.00000 6.02496E-01 -3 -OH -CT -CT -OH 0.00000 4.18400E+00 2 -CT -OS -P -OH 0.00000 1.04600E+00 -3 -CT -OS -P -OH 0.00000 5.02080E+00 2 -CT -OS -P -OS 0.00000 1.04600E+00 -3 -CT -OS -P -OS 0.00000 5.02080E+00 2 -OS -CT -N* -CK 3.14159 2.09200E+00 -2 -OS -CT -N* -CK 0.00000 1.04600E+01 1 -OS -CT -N* -CM 3.14159 2.09200E+00 -2 -OS -CT -N* -CM 0.00000 1.04600E+01 1 -# -Improper dihedrals - - -C -O 3.14159 4.39320E+01 2 - -O2 -C -O2 3.14159 4.39320E+01 2 - - -N -H 3.14159 4.18400E+00 2 - - -N2 -H 3.14159 4.18400E+00 2 - - -NA -H 3.14159 4.18400E+00 2 - -N2 -CA -N2 3.14159 4.39320E+01 2 - -CT -N -CT 3.14159 4.18400E+00 2 - - -CA -HA 3.14159 4.60240E+00 2 - - -CW -H4 3.14159 4.60240E+00 2 - - -CR -H5 3.14159 4.60240E+00 2 - - -CV -H4 3.14159 4.60240E+00 2 - - -CQ -H5 3.14159 4.60240E+00 2 - - -CK -H5 3.14159 4.60240E+00 2 - - -CM -H4 3.14159 4.60240E+00 2 - - -CM -HA 3.14159 4.60240E+00 2 - - -CA -H4 3.14159 4.60240E+00 2 - - -CA -H5 3.14159 4.60240E+00 2 -CK -CB -N* -CT 3.14159 4.18400E+00 2 -CM -C -N* -CT 3.14159 4.18400E+00 2 -CM -C -CM -CT 3.14159 4.60240E+00 2 -CT -O -C -OH 3.14159 4.39320E+01 2 -NA -CV -CC -CT 3.14159 4.60240E+00 2 -NB -CW -CC -CT 3.14159 4.60240E+00 2 -NA -CW -CC -CT 3.14159 4.60240E+00 2 -CW -CB -C* -CT 3.14159 4.60240E+00 2 -CA -CA -CA -CT 3.14159 4.60240E+00 2 -C -CM -CM -CT 3.14159 4.60240E+00 2 -NC -CM -CA -N2 3.14159 4.60240E+00 2 -CB -NC -CA -N2 3.14159 4.60240E+00 2 -NA -NC -CA -N2 3.14159 4.60240E+00 2 -CA -CA -C -OH 3.14159 4.60240E+00 2 -# -Atom types -# -# Definition of the atom types -# -# This file contains the definition of AMBER atom types in terms of number and -# type of neighbor atoms. -# -# Note that the order in which the definitions are given is important. -# For each atom the last applicable entry in this file will be used, i.e. -# atom type definitions are given in increasing specificity. -# -# Atomic number increased by 200 means singly protonated -# 400 doubly -# 600 triply -# 800 un-protonated -# 1000 one non-hydrogen -# 2000 two non-hydrogens -# 3000 three non-hydrogens -# 4000 four non-hydrogens -# -# Atom number 3500 would signify any unprotonated atom with three non-hydrogens -# -# -# Each entry contains: -# -# 1 a4 atom type name -# -# 2 i7 atomic number -# -# 3 i3 atom saturation : 0 = undetermined, always applies -# 1 = aliphatic; -# 2 = double bond; -# 3 = aromatic; -# -# 4 i5 aliphatic ring : -1 = not in aliphatic ring -# 0 = any -# 1 = in at least one aliphatic ring -# 3 = in 3-membered aliphatic ring -# 4 = in 4-membered aliphatic ring -# 5 = in 5-membered aliphatic ring -# 6 = in 6-membered aliphatic ring -# 56 = junction 5 & 6 membered aliphatic rings -# 66 = junction two 6 membered aliphatic rings -# -# 5 i5 aromatic ring : -1 = not in aromatic ring -# 0 = any -# 1 = in at least one aromatic ring -# 5 = in 5-membered aromatic ring -# 6 = in 6-membered aromatic ring -# 56 = junction 5 & 6 membered aromatic rings -# 66 = junction two 6 membered aromatic rings -# 666 = junction three 6 membered aromatic rings -# -# 6 i3 number of neighbors : -1 = no neighbors -# 0 = any number of neighbors -# -# 7 i7 atom num neighbor 1 -# -# 8 i3 num n1 neighbors 0 = any number of neighbors -# -# 9 i7 atom num neighb n11 -# -# 10 i7 atom num neighb n12 -# -# 11 i7 atom num neighb n13 -# -# 12 i7 atom num neighbor 2 -# -# 13 i3 num n2 neighbors 0 = any number of neighbors -# -# 14 i7 atom num neighb n21 -# -# 15 i7 atom num neighb n22 -# -# 16 i7 atom num neighb n23 -# -# 17 i7 atom num neighbor 3 -# -# 18 i3 num n3 neighbors 0 = any number of neighbors -# -# 19 i7 atom num neighb n31 -# -# 20 i7 atom num neighb n32 -# -# 21 i7 atom num neighb n33 -# -# -# -# 1 2 3 4 5 -#23456789 123456789 123456789 123456789 123456789 12345678 -# 1 2 3 4 5 6 7 8 9 10 11 -# 12 13 14 15 16 -# 17 18 19 20 21 -# -H 1 0 0 0 1 7 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -HO 1 0 0 0 1 208 2 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -HS 1 0 0 0 1 16 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -HA 1 0 0 0 1 6 3 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -HC 1 0 0 0 1 6 4 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H1 1 0 0 0 1 6 4 7 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H1 1 0 0 0 1 6 4 8 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H1 1 0 0 0 1 6 4 16 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H2 1 0 0 0 1 6 4 7 7 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H2 1 0 0 0 1 6 4 7 8 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H2 1 0 0 0 1 6 4 8 8 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H3 1 0 0 0 1 6 4 7 7 7 - 0 0 0 0 0 - 0 0 0 0 0 -# -H3 1 0 0 0 1 6 4 7 7 8 - 0 0 0 0 0 - 0 0 0 0 0 -# -H3 1 0 0 0 1 6 4 7 8 8 - 0 0 0 0 0 - 0 0 0 0 0 -# -H3 1 0 0 0 1 6 4 8 8 8 - 0 0 0 0 0 - 0 0 0 0 0 -# -HP 1 0 0 0 1 6 4 607 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -HP 1 0 0 0 1 6 4 1407 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H4 1 0 0 0 1 6 3 7 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H4 1 0 0 0 1 6 3 8 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H5 1 0 0 0 1 6 3 7 7 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H5 1 0 0 0 1 6 3 7 8 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -H5 1 0 0 0 1 6 3 8 8 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -HW 1 0 0 0 1 408 2 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -CT 6 0 0 0 4 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -CA 6 2 0 0 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -# CZ in arginine -# -CA 6 0 0 0 3 207 3 0 0 0 - 407 3 0 0 0 - 407 3 0 0 0 -# -# aromatic carbon in 6-membered ring -# -CA 6 0 0 6 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -CM 6 2 0 0 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -CM 6 3 0 0 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -# -C 6 0 0 0 3 8 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -CV 6 0 0 5 3 6 0 0 0 0 - 7 2 0 0 0 - 0 0 0 0 0 -# -CB 6 0 0 56 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -CR 6 0 0 5 3 7 0 0 0 0 - 7 0 0 0 0 - 0 0 0 0 0 -# -CK 6 0 0 5 3 807 3 0 0 0 - 7 0 0 0 0 - 0 0 0 0 0 -# -CW 6 0 0 5 3 6 0 0 0 0 - 207 0 0 0 0 - 0 0 0 0 0 -# -C* 6 0 0 5 3 6 0 0 0 0 - 6 0 0 0 0 - 0 0 0 0 0 -# -CC 806 0 0 5 3 7 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -CN 6 0 0 56 3 206 0 0 0 0 - 207 0 0 0 0 - 0 0 0 0 0 -# -CQ 6 0 0 6 3 7 2 0 0 0 - 7 2 0 0 0 - 0 0 0 0 0 -# -# guanidinium ion -# -N2 7 0 0 0 3 6 3 7 7 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -# aromatic amine -# -N2 7 0 0 0 3 6 3 0 0 0 - 1 1 0 0 0 - 1 1 0 0 0 -# -N2 7 0 0 0 3 6 3 0 0 0 - 6 3 0 0 0 - 0 0 0 0 0 -# -N 7 0 0 0 3 6 3 8 0 0 - 1 1 0 0 0 - 0 0 0 0 0 -# -# proline -# -N 7 0 0 0 3 6 3 8 6 0 - 6 4 6 6 1 - 6 4 6 1 1 -# -NA 207 0 0 5 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -NA 207 0 0 6 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -NB 7 0 0 5 2 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -NC 7 0 0 6 2 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -N* 7 0 0 5 3 6 4 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -N* 7 0 0 6 3 6 4 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -N3 7 0 0 0 4 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -# NE in arginine -# -N2 7 0 0 0 3 206 4 0 0 0 - 6 3 407 407 0 - 0 0 0 0 0 -# -OH 8 0 0 0 2 6 0 0 0 0 - 1 1 0 0 0 - 0 0 0 0 0 -# -OH 8 0 0 0 2 15 0 0 0 0 - 1 1 0 0 0 - 0 0 0 0 0 -# -OS 8 0 0 0 2 6 0 0 0 0 - 6 0 0 0 0 - 0 0 0 0 0 -# -OS 8 0 0 0 2 6 0 0 0 0 - 15 4 8 8 0 - 0 0 0 0 0 -# -OS 8 0 0 0 2 15 4 8 8 0 - 15 4 8 8 0 - 0 0 0 0 0 -# -O 8 0 0 0 1 6 3 7 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -O2 8 0 0 0 1 6 3 1808 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -O2 8 0 0 0 1 15 4 1808 1808 0 - 0 0 0 0 0 - 0 0 0 0 0 -# carboxylic acids COOH have types C O OH HO -# -O 8 0 0 0 1 6 3 6 208 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -O 8 0 0 0 1 6 3 6 2008 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -OW 8 0 0 0 2 1 1 0 0 0 - 1 1 0 0 0 - 0 0 0 0 0 -# -P 15 0 0 0 4 8 0 0 0 0 - 8 0 0 0 0 - 8 0 0 0 0 -# -S 16 0 0 0 2 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -SH 16 0 0 0 2 1 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -SH 16 0 0 0 1 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -Cl 17 0 0 0 1 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -End \ No newline at end of file diff --git a/src/data/amber_t/amber.par b/src/data/amber_t/amber.par deleted file mode 100644 index 9864474..0000000 --- a/src/data/amber_t/amber.par +++ /dev/null @@ -1,268 +0,0 @@ -This is the AMBER96 user defined parameter file for NWChem 3.2 and ARGOS 7.0 -Electrostatic 1-4 scaling factor 0.833333 -Relative dielectric constant 1.000000 -Parameters epsilon R* -Atoms -CD 12.01100 3.59820E-01 1.90800E-01 1 1111111111 - 6 1.79910E-01 1.90800E-01 -CY 12.01100 3.59820E-01 1.90800E-01 1 1111111111 - 6 1.79910E-01 1.90800E-01 -CX 12.01100 3.59820E-01 1.90800E-01 1 1111111111 - 6 1.79910E-01 1.90800E-01 -NO 14.00674 7.11283E-01 1.82400E-01 1 1111111111 - 7 3.55641E-01 1.82400E-01 -NP 14.00674 7.11283E-01 1.82400E-01 1 1111111111 - 7 3.55641E-01 1.82400E-01 -N4 14.00674 3.35276E-03 1.98770E-03 1 1111111111 - 7 1.67638E-03 1.98770E-03 -CU 12.01100 2.03050E-03 1.93200E-03 1 1111111111 - 6 1.01525E-03 1.93200E-03 -H9 1.00790 1.22578E-04 1.72992E-04 1 1111111111 - 1 6.12890E-05 1.72992E-04 -FE 55.00000 0.00000E+00 0.00000E+00 1 1111111111 - 26 0.00000E+00 0.00000E+00 -MG 24.30500 4.18399E-01 1.17000E-01 1 1111111111 - 12 2.09200E-01 1.17000E-01 -ZN 65.38000 0.00000E+00 0.00000E+00 1 1111111111 - 30 0.00000E+00 0.00000E+00 -HWS 1.00800 6.56887E-02 6.00000E-02 1 1111111111 - Q 1 3.28444E-02 6.00000E-02 -HO 1.00800 6.56887E-02 6.00000E-02 1 1111111111 - Q 1 3.28444E-02 6.00000E-02 -OWS 15.99940 7.11280E-01 1.68370E-01 1 1111111111 - Q 8 3.55640E-01 1.68370E-01 -OH 15.99940 7.11280E-01 1.68370E-01 1 1111111111 - Q 8 3.55640E-01 1.68370E-01 -CL 35.45300 1.99247E+00 1.76561E-01 1 1111111111 - 17 9.96235E-01 1.76561E-01 -Ne 20.17900 3.16779E-01 1.55006E-01 1 1111111111 - 10 1.58389E-01 1.55006E-01 -Li 6.94000 6.18572E-02 1.44006E-01 1 1111111111 - 3 3.09286E-02 1.44006E-01 -Na 22.98977 6.18572E-02 1.44006E-01 1 1111111111 - 11 3.09286E-02 1.44006E-01 -Mg 24.30500 4.30952E-02 1.36000E-01 1 1111111111 - 12 2.15476E-02 1.36000E-01 -K 39.10000 1.37235E-03 2.65800E-01 1 1111111111 - 19 6.86175E-04 2.65800E-01 -Ca 40.08000 3.78520E-02 1.74000E-01 1 1111111111 - 20 1.89260E-02 1.74000E-01 -Rb 85.47000 7.11278E-04 2.95600E-01 1 1111111111 - 37 3.55639E-04 2.95600E-01 -Sr 87.62000 2.70286E-01 1.92000E-01 1 1111111111 - 38 1.35143E-01 1.92000E-01 -Cs 132.91000 3.37229E-04 3.39500E-01 1 1111111111 - 55 1.68614E-04 3.39500E-01 -Cl 35.45300 4.44950E-01 2.50000E-01 1 1111111111 - 17 2.22475E-01 2.50000E-01 -Cross -HC OWS 5.72430E-01 1.54315e-01 - 5.72430E-01 1.54315e-01 TPS000106 CPL 259, 142-145 (1996) -CT OWS 7.30585E-01 1.79759e-01 - 7.30585E-01 1.79759e-01 TPS000106 CPL 259, 142-145 (1996) -CL OWS 1.06686E-00 1.77110e-01 - 1.06686E-00 1.77110e-01 TPS000106 CPL 259, 142-145 (1996) -Bonds -HC -CD 0.10900 2.82838E+05 -HC -CX 0.10900 2.84512E+05 -HC -CY 0.10900 2.84512E+05 -CB -CC 0.14440 2.28446E+05 -CB -CT 0.15010 2.48530E+05 -CB -CY 0.15010 2.48530E+05 -CC -CD 0.13910 3.27189E+05 -CC -NO 0.13840 2.64429E+05 -CC -NP 0.13840 2.64429E+05 -CT -Cl 0.17720 1.31440E+05 -CX -CY 0.13400 4.76976E+05 -FE -NO 0.20100 4.18400E+04 -FE -NP 0.20100 4.18400E+04 -FE -S 0.15220 4.18400E+04 -ZN -S 0.15220 4.18400E+04 -CU -N4 0.14710 0.15355E+06 -CU -H9 0.10900 0.13849E+06 -AC -H2 0.10900 2.84512E+05 tps990729 copy CT-H2 -EC -H2 0.10900 2.84512E+05 tps990729 copy CT-H2 -C -OS 0.14100 2.67776E+05 tps990729 copy CT-OS -C -AC 0.15220 2.65266E+05 tps990729 copy C-CT -S -O2 0.14900 1.69566E+05 tps991219 for SO4-- taken from Smith -CL -CT 0.17720 0.13144E+06 -CW -CV 0.13750 4.28442E+05 -Angles -CB -CB -CC 1.86750 5.85760E+02 -CB -CB -CT 2.23751 5.85760E+02 -CB -CB -CY 2.23751 5.85760E+02 -CB -CC -CD 2.18864 5.85760E+02 -CB -CC -NO 1.92510 5.85760E+02 -CB -CC -NP 1.92510 5.85760E+02 -CD -CC -NO 2.19039 5.85760E+02 -CD -CC -NP 2.19039 5.85760E+02 -CC -CB -CT 2.17992 5.85760E+02 -CC -CB -CY 2.17992 5.85760E+02 -HC -CD -CC 2.05949 2.51040E+02 -CC -CD -CC 2.16595 5.85760E+02 -HC -CT -CB 1.91114 2.92880E+02 -CB -CT -CT 1.98968 5.27184E+02 -CT -CT -Cl 1.91986 3.55810E+02 -Cl -CT -Cl 1.94604 4.18600E+02 -HC -CX -HC 2.09440 2.92880E+02 -HC -CX -CY 2.09440 2.92880E+02 -HC -CY -CB 2.09440 2.92880E+02 -HC -CY -CX 2.09440 2.92880E+02 -CB -CY -CX 2.09440 5.85760E+02 -CC -NO -CC 1.83958 5.85760E+02 -CC -NO -FE 2.22355 2.51040E+02 -CC -NP -CC 1.83958 5.85760E+02 -CC -NP -FE 2.22355 2.51040E+02 -NB -FE -NO 1.57080 4.18400E+02 -NB -FE -NP 1.57080 4.18400E+02 -NO -FE -NO 1.57080 0.00000E+00 -NO -FE -NP 1.57080 4.18400E+02 -NP -FE -NP 1.57080 0.00000E+00 -CT -S -FE 2.19911 4.18400E+02 -CT -S -ZN 2.19911 4.18400E+02 -S -FE -S 2.19911 6.69440E+02 -S -ZN -S 2.19911 6.69440E+02 -H9 -CU -N4 1.91114 0.14644E+03 -CU -N4 -CU 1.97222 0.20920E+03 -H9 -CU -H9 1.91114 0.14644E+03 -H2 -AC -OS 1.91114 4.18400E+02 tps990729 copy H2-CT-OS -H2 -AC -OG 1.91114 4.18400E+02 tps990729 copy H2-CT-OS -H2 -EC -OG 1.91114 4.18400E+02 tps000315 copy H2-CT-OS -H2 -EC -OS 1.91114 4.18400E+02 tps980817 -OS -AC -OS 1.91114 4.18400E+02 tps990729 copy CT-CT-OS -OS -EC -OS 1.91114 4.18400E+02 tps990729 copy CT-CT-H2 -CT -AC -H2 1.91114 4.18400E+02 tps980817 -CT -EC -H2 1.91114 4.18400E+02 tps980817 -AC -CT -H1 1.91114 4.18400E+02 tps990729 copy CT-CT-H1 -EC -CT -H1 1.91114 4.18400E+02 tps980817 -AC -CT -N 1.91114 4.18400E+02 tps990729 copy CT-CT-N* -EC -CT -N 1.91114 4.18400E+02 tps980817 -CT -OS -C 1.91114 5.02080E+02 tps990729 copy CT-OS-CT -H1 -CT -OG 1.91114 4.18400E+02 tps990729 copy H1-CT-OS -CT -OG -CT 1.91114 5.02080E+02 tps990729 copy CT-OS-CT -AC -OS -P 2.10312 8.36800E+02 tps980817 copy CT-OS-P -EC -OS -P 2.10312 8.36800E+02 tps980817 -OS -C -O 2.19911 6.69440E+02 tps980817 -CT -C -OS 2.04204 5.85760E+02 tps980817 -AC -C -O 2.10138 6.69440E+02 tps990729 copy CT-C-O -AC -C -OH 2.04204 5.85760E+02 tps990729 copy CT-C-OH -C -AC -OG 1.91114 4.18400E+02 tps990729 copy CT-CT-OS -C -AC -OS 1.91114 4.18400E+02 tps990729 copy CT-CT-OS -C -AC -CT 1.93906 5.27184E+02 tps990729 copy C-CT-CT -OG -CT -C 1.91114 4.18400E+02 tps990729 copy OS-CT-CT -OS -CT -C 1.91114 4.18400E+02 tps990729 copy OS-CT-CT -OG -CT -OS 1.91114 4.18400E+02 tps990729 copy N*-CT-OS -AC -C -O2 2.04204 5.85760E+02 tps990729 copy CT-C-O2 -OS -C -O2 2.19911 6.69440E+02 tps990729 copy O2-C-O2 -O2 -S -O2 1.91114 4.18400E+02 tps991219 test -CT -S -O2 1.91114 4.18400E+02 tps991219 test -C -CT -OH 1.91114 4.18400E+02 tps000313 test -OS -C -N 2.03505 5.85760E+02 tps000313 test -CL -CT -CL 1.94604 0.41860E+03 TPS000106 CPL 259, 142-145 (1996) -CL -CT -CT 1.91986 0.35581E+03 TPS000106 CPL 259, 142-145 (1996) -CL -CT -HC 1.87797 0.21257E+03 -H1 -CT -N3 1.91114 4.18400E+02 -CV -CW -H4 2.09440 2.92880E+02 -CV -CW -NA 2.09440 5.85760E+02 -CW -CV -H4 2.09440 2.92880E+02 -CW -CV -NB 2.09440 5.85760E+02 -CT -CM -HA 2.09701 2.92880E+02 -CT -CM -CT 2.10487 5.85760E+02 -CM -CT -CM 1.91114 3.34720E+02 -CA -CT -CM 1.91114 3.34720E+02 -CM -CT -CT 1.91114 3.34720E+02 -NA -C -CA 2.00364 5.85760E+02 -O -C -CA 2.14152 5.85760E+02 -NA -CA -CA 2.09440 5.85760E+02 -NA -CA -CT 2.09440 5.85760E+02 -CA -CT -N3 1.94081 6.69440E+02 -CM -CT -N3 1.94081 6.69440E+02 -CT -AC -CT 1.91114 3.34720E+02 -Proper dihedrals - -NB -FE - 0.00000 0.00000E+02 2 - -NO -FE - 3.14159 0.00000E+02 2 - -NP -FE - 3.14159 0.00000E+02 2 - -CB -CC - 3.14159 3.29490E+00 2 - -CB -CT - 3.14159 0.00000E+00 2 - -CB -CY - 3.14159 0.00000E+00 2 - -CC -CD - 3.14159 8.26340E+00 2 - -CC -NO - 3.14159 5.96220E+00 2 - -CC -NP - 3.14159 5.96220E+00 2 - -CX -CY - 3.14159 3.13800E+01 2 - -CU -N4 - 0.00000 0.65084E+00 3 - -C -OS - 3.14159 6.06680E+00 2 tps990729 copy -C-N*- - -AC -OG - 0.00000 1.60387E+00 3 tps990729 copy -CT-OS- - -EC -OG - 0.00000 1.60387E+00 3 tps000315 copy -CT-OS- -C -AC -OG -CT 0.52360 1.58992E+00 -3 tps990729 copy CT-CT-OS-CT -C -AC -OG -CT 3.14159 4.18400E-01 2 tps990729 copy CT-CT-OS-CT - -C -AC - 0.00000 0.00000E+00 2 tps990729 copy -C-CT- -CL -CT -CT -CL 0.00000 1.15245E+00 3 -HC -CT -CT -HC 0.00000 0.82318E+00 3 - -CW -CV - 3.14159 2.15476E+01 2 - -CT -CT - 0.00000 6.04356E-01 3 -CT -CT -N -C 0.00000 0.00000E+00 1 -HC -CT -N -C 0.00000 0.00000E+00 1 -HC -CT -N -H 0.00000 0.00000E+00 1 -CT -CT -N -H 0.00000 0.00000E+00 1 -CT -EC -N -H 0.00000 0.00000E+00 1 -OH -CT -CT -OH 0.00000 5.60656E+00 -1 -OH -CT -CT -OH 3.14159-4.81160E+00 -2 -OH -CT -CT -OH 0.00000 3.22168E+00 3 -CT -EC -OH -HO 0.00000 6.97333E-01 3 -Improper dihedrals - - -CC -CC 3.14159 4.18400E+00 2 - - -CC -CB 3.14159 4.18400E+00 2 - - -CB -NP 3.14159 4.18400E+00 2 - - -CB -NO 3.14159 4.18400E+00 2 - - -CB -CY 3.14159 4.18400E+00 2 - - -CB -CT 3.14159 4.18400E+00 2 - - -CD -HC 3.14159 4.18400E+00 2 - -OS -C -O2 3.14159 4.39320E+01 2 tps990729 copy -O2-C-O2 -CA -NA -CA -CT 3.14159 4.60240E+00 2 -CT -CT -CM -CM 3.14159 4.60240E+00 2 -Atom types -# -O2 8 0 0 0 1 15 4 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -N 7 0 0 0 3 1 0 0 0 0 - 15 4 0 0 0 - 15 4 0 0 0 -# -N3 7 0 0 0 3 6 4 0 0 0 - 6 4 0 0 0 - 6 4 0 0 0 -O2 8 0 0 0 1 16 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -S 16 0 0 0 4 8 0 0 0 0 - 8 0 0 0 0 - 8 0 0 0 0 -NB 7 0 0 0 3 1 0 0 0 0 - 6 3 7 1 0 - 6 3 6 6 0 -# -CB 6 0 0 66 3 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -N3 7 0 0 0 4 6 0 0 0 0 - 6 0 0 0 0 - 6 0 0 0 0 -N 7 0 0 0 3 6 4 6 6 1 - 6 4 6 6 1 - 1 1 0 0 0 -# -# cation definitions -# -# -CL 17 0 0 0 1 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -# -#OG 8 0 0 0 2 6 4 0 0 0 -# 6 4 0 0 0 -# 0 0 0 0 0 -End -# diff --git a/src/data/amber_u/CTT.frg b/src/data/amber_u/CTT.frg deleted file mode 100644 index 9740331..0000000 --- a/src/data/amber_u/CTT.frg +++ /dev/null @@ -1,14 +0,0 @@ -# Fragment file for flexible CCl4 -$CCl - 5 1 1 0 -CCl - 1 C CT 0 0 0 1 1 -0.388000 0.000000 - 2CL1 CL 0 0 0 1 1 0.097000 0.000000 - 3CL2 CL 0 0 0 1 1 0.097000 0.000000 - 4CL3 CL 0 0 0 1 1 0.097000 0.000000 - 5CL4 CL 0 0 0 1 1 0.097000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - diff --git a/src/data/amber_u/amber.par b/src/data/amber_u/amber.par deleted file mode 100644 index cab5748..0000000 --- a/src/data/amber_u/amber.par +++ /dev/null @@ -1,26 +0,0 @@ -AMBER 99 parameter extensions: SPC/E water, Quantum OH groups, Solvents -Electrostatic 1-4 scaling factor 0.833333 -Relative dielectric constant 1.000000 -Parameters epsilon R* -Atoms -HWS 1.00800 6.56887E-02 6.00000E-02 1 1111111111 - Q 1 3.28443E-02 6.00000E-02 ERV000001 JACS 117, 5179-5197 (1995) -HO 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - Q 1 4.60240E-02 1.32000E-01 J.Phys.ChemB,109,2005,p15876 -OH 15.99940 6.52704E-01 1.79800E-01 1 1111111111 - Q 8 3.26352E-01 1.79800E-01 J.Phys.ChemB,109,2005,p15876 -OWS 15.99940 7.11280E-01 1.68370E-01 1 1111111111 - Q 8 3.55640E-01 1.68370E-01 ERV000001 -CL 35.45300 0.41840E+00 2.47000E-01 1 1111111111 - 17 0.20920E+00 2.47000E-01 -Bonds -CL -CT 0.17580 1.94472E+05 ERV000003 Fox & Kollman, JPCB 102, 8070-8079 (1998) -CT -H3 0.11000 2.84512E+05 ERV000003 Fox & Kollman, JPCB 102, 8070-8079 (1998) -Angles -H3 -CT -CL 1.87972 3.18821E+02 ERV000003 Fox & Kollman, JPCB 102, 8070-8079 (1998) -CL -CT -CL 1.94255 6.50194E+02 ERV000003 Fox & Kollman, JPCB 102, 8070-8079 (1998) -Proper dihedrals -Improper dihedrals -Atom types -End - diff --git a/src/data/amber_x/amber.par b/src/data/amber_x/amber.par deleted file mode 100644 index c7195ce..0000000 --- a/src/data/amber_x/amber.par +++ /dev/null @@ -1,20 +0,0 @@ -AMBER 95 parameter extensions: SPC/E water, GLYCAM93, Solvents -Electrostatic 1-4 scaling factor 0.833333 -Relative dielectric constant 1.000000 -Parameters epsilon R* -Atoms -HWS 1.00800 0.00000E+00 0.00000E+00 1 1111111111 - 1 0.00000E+00 0.00000E+00 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987) -OWS 15.99940 6.50168E-01 1.77661E-01 1 1111111111 - 8 3.25084E-01 1.77661E-01 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987) -Cross -Bonds -OWS -HWS 0.10000 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987) -HWS -HWS 0.16667 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987) -Angles -HWS -OWS -HWS 1.91061 8.36800E+02 -Proper dihedrals -Improper dihedrals -Atom types -End - diff --git a/src/data/amber_x/clfm.sgm b/src/data/amber_x/clfm.sgm deleted file mode 100644 index ba0717b..0000000 --- a/src/data/amber_x/clfm.sgm +++ /dev/null @@ -1,35 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 5 4 6 0 0 0 1 1 - 0.000000 - 1 C1 0 0 0 1 1 - CT -0.384700 0.000000 - 2 H1 0 0 0 1 1 - H3 0.265900 0.000000 - 3Cl1 0 0 0 1 1 - CL 0.039600 0.000000 - 4Cl2 0 0 0 1 1 - CL 0.039600 0.000000 - 5Cl3 0 0 0 1 1 - CL 0.039600 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 5 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 2 1 5 0 0 - 0.000000 0.00000E+00 - 4 3 1 4 0 0 - 0.000000 0.00000E+00 - 5 3 1 5 0 0 - 0.000000 0.00000E+00 - 6 4 1 5 0 0 - 0.000000 0.00000E+00 diff --git a/src/data/amber_x/glycam.par b/src/data/amber_x/glycam.par deleted file mode 100644 index 8ddfc20..0000000 --- a/src/data/amber_x/glycam.par +++ /dev/null @@ -1,188 +0,0 @@ -AMBER 95 parameter extensions: SPC/E water, GLYCAM93, Solvents -Electrostatic 1-4 scaling factor 0.833333 -Relative dielectric constant 1.000000 -Parameters epsilon R* -Atoms -HWS 1.00800 0.00000E+00 0.00000E+00 1 1111111111 - 1 0.00000E+00 0.00000E+00 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987) -OWS 15.99940 6.50168E-01 1.77661E-01 1 1111111111 - 8 3.25084E-01 1.77661E-01 TPS000106 Berendsen et al., JPC 91, 6269-6271 (1987) -AC 12.01000 2.51040E-01 1.80000E-01 1 1111111111 - 6 1.25520E-01 1.80000E-01 TPS000106 Woods et al.,JPC 99, 3832-3846 (1995) -EC 12.01000 2.51040E-01 1.80000E-01 1 1111111111 - 6 1.25520E-01 1.80000E-01 TPS000106 Woods et al.,JPC 99, 3832-3846 (1995) -OG 16.00000 6.27600E-01 1.65000E-01 1 1111111111 - 8 3.13800E-01 1.65000E-01 TPS000106 Woods et al.,JPC 99, 3832-3846 (1995) -Cross -Bonds -OWS -HWS 0.10000 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987) -HWS -HWS 0.16667 0.46275E+06 tps000929 Berendsen et al., JPC 91, 6269-6271 (1987) -AC -CT 0.15270 2.59408E+05 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -HC 0.10900 2.76981E+05 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -OS 0.14160 2.67776E+05 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -OG 0.14050 2.67776E+05 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -OH 0.13960 2.67776E+05 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT 0.15190 2.59408E+05 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -HC 0.10900 2.76981E+05 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -N 0.14600 2.82002E+05 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -OS 0.14250 2.67776E+05 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -OG 0.13890 2.67776E+05 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -OH 0.13870 2.67776E+05 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -OG 0.14350 2.67776E+05 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CL -CT 0.17580 1.94472E+05 erv001018 Fox and Kollman, JPCB 102, 8070-8079 (1998) -CT -H3 0.11000 2.84512E+05 erv001018 Fox and Kollman, JPCB 102, 8070-8079 (1998) -FE -NB 0.20100 5.02080E+04 tps020326 http://pharmacy.man.ac.uk/amber/cof/frcmod.hemall -Angles -AC -CT -CT 1.95128 3.34720E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -CT -HC 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -CT -OH 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -CT -OG 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -CT -OS 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -OG -CT 1.98618 5.02080E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -OH -HO 1.89368 4.60240E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -OS -CT 1.98095 5.02080E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT -CT 1.90939 3.34720E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT -HC 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT -N 1.91463 6.69440E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT -OH 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT -OG 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT -OS 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -OG -CT 2.00189 5.02080E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -EC -OS 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -CT -OG 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -HC -AC -OG 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -HC -AC -OH 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -HC -AC -OS 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -HC -EC -HC 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -HC -EC -N 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -HC -EC -OG 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -OH -HO 1.89368 4.60240E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -OS -CT 1.95302 5.02080E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -N -C 2.12756 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -N -H 2.06647 3.17984E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -AC -HC 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -AC -OG 1.88146 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -AC -OH 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -AC -OS 1.92859 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -EC -HC 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -EC -N 1.91463 6.69440E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -EC -OG 1.89717 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -EC -OH 1.91114 4.18400E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -HC -EC -OH 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -HC -EC -OS 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -HC -CT -OG 1.91114 2.92880E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -N -EC -OS 1.88321 8.94539E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OG -AC -OS 1.95477 9.26338E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -AC -OS 1.94779 9.26338E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OG -EC -OS 1.87797 9.26338E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -EC -OS 1.87099 9.26338E+02 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -H3 -CT -CL 1.87972 3.18821E+02 erv001018 Fox and Kollman, JPCB 102, 8070-8079 (1998) -CL -CT -CL 1.94255 6.50194E+02 erv001018 Fox and Kollman, JPCB 102, 8070-8079 (1998) -CR -NB -FE 1.91986 0.00000E+00 tps020326 http://pharmacy.man.ac.uk/amber/cof/frcmod.hemall -CV -NB -FE 1.91986 0.00000E+00 tps020326 http://pharmacy.man.ac.uk/amber/cof/frcmod.hemall -C -CM -N* 2.04204 5.85760E+02 tps020326 http://pharmacy.man.ac.uk/amber/cof/FADH-.frcfld -CA -CB -N* 2.08043 5.85760E+02 tps020326 http://pharmacy.man.ac.uk/amber/cof/FADH-.frcfld -N* -CM -N* 2.14675 5.85760E+02 tps020326 http://pharmacy.man.ac.uk/amber/cof/FADH-.frcfld -CB -N* -CM 2.00189 5.85760E+02 tps020326 http://pharmacy.man.ac.uk/amber/cof/FADH-.frcfld -Proper dihedrals - -CT -AC - 0.00000 6.04356E-01 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) - -CT -EC - 0.00000 6.04356E-01 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) - -CT -OG - 0.00000 1.60387E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) - -AC -OS - 0.00000 1.60387E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) - -EC -OS - 0.00000 1.60387E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -C -N -EC 3.14159 1.04600E+01 2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -EC -N -C 0.00000 0.00000E+00 1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -CT -N -C 0.36233 2.59408E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -CT -N -C 0.45483 1.79912E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -CT -N -C 5.92208-7.53120E-01 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT -N -C 0.36233 2.59408E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT -N -C 0.45483 1.79912E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT -N -C 5.92208-7.53120E-01 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -N -C -O 3.14159 1.04600E+01 2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -H -N -EC -HC 0.00000 0.00000E+00 1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -H -N -EC -CT 0.00000 0.00000E+00 1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -H -N -EC -OS 0.00000 0.00000E+00 1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -H -N -CT -AC 0.00000 0.00000E+00 1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -H -N -CT -EC 0.00000 0.00000E+00 1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -HC -EC -N -C 0.00000 0.00000E+00 1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OS -EC -N -C 3.49607 9.99976E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OS -EC -N -C 6.27149 5.85760E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OS -EC -N -C 3.05468-1.71544E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -AC -OG -CT 0.00000 0.00000E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -EC -OG -CT 0.00000 0.00000E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -OG -AC -OS 4.81309 5.81576E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -OG -AC -OS 5.44613 2.92880E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -OG -AC -OS 6.06886 3.80744E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -OG -EC -OS 2.51432 3.55640E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -OG -EC -OS 6.17061 3.09616E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -OG -EC -OS 0.11222 4.05848E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -HC -AC -OG -CT 0.00000 0.00000E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -HC -EC -OG -CT 0.00000 0.00000E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -CT -OG 0.00000 5.60656E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -CT -OG 0.00000 3.22168E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -CT -OG -EC 3.14159 8.36800E-01 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -CT -OG -EC 0.00000 1.60247E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -CT -OG -AC 3.14159 8.36800E-01 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -CT -OG -AC 0.00000 1.60247E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -CT -OG -EC 3.14159 8.36800E-01 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -CT -OG -EC 0.00000 1.60247E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT -OG -AC 3.14159 8.36800E-01 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT -OG -AC 0.00000 1.60247E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT -OG -EC 3.14159 8.36800E-01 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT -OG -EC 0.00000 1.60247E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -CT -OS 0.00000 5.60656E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -CT -OS 3.14159-4.81160E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -CT -OS 0.00000 3.22168E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -AC -OS 0.00000 5.60656E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -AC -OS 3.14159-4.81160E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -AC -OS 0.00000 3.22168E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OS -CT -CT -OS 0.00000 5.60656E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OS -CT -CT -OS 3.14159-4.81160E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OS -CT -CT -OS 0.00000 3.22168E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -AC -OG 0.00000 5.60656E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -AC -OG 3.14159-4.81160E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -AC -OG 0.00000 3.22168E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -AC -CT -OH 0.00000 5.60656E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -AC -CT -OH 3.14159-4.81160E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -AC -CT -OH 0.00000 3.22168E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -EC -CT -OH 0.00000 5.60656E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -EC -CT -OH 3.14159-4.81160E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -EC -CT -OH 0.00000 3.22168E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -EC -OG 0.00000 5.60656E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -EC -OG 3.14159-4.81160E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -EC -OG 0.00000 3.22168E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OS -CT -AC -OG 0.00000 5.60656E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OS -CT -AC -OG 3.14159-4.81160E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OS -CT -AC -OG 0.00000 3.22168E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OS -CT -EC -OG 0.00000 5.60656E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OS -CT -EC -OG 3.14159-4.81160E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OS -CT -EC -OG 0.00000 3.22168E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -EC -OS 0.00000 5.60656E+00 -1 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -EC -OS 3.14159-4.81160E+00 -2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OH -CT -EC -OS 0.00000 3.22168E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -AC -CT -OH -HO 0.00000 6.97333E-01 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -EC -CT -OH -HO 0.00000 6.97333E-01 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -AC -OH -HO 0.00000 6.97333E-01 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -HC -AC -OH -HO 0.00000 6.97333E-01 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -HC -EC -OH -HO 0.00000 6.97333E-01 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OS -AC -OH -HO 0.00000 6.97333E-01 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -OS -EC -OH -HO 0.00000 6.97333E-01 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -CT -OG -AC 0.00000 1.60247E+00 -3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -CT -CT -OG -AC 3.14159 8.36800E-01 2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -# -# The GLYCAM-93 parameter file defines the additional parameters not found in the JPC paper -# These parameters redefine standard AMBER parameters and are, therefore, commented out -# -# -CT -CT - 0.00000 6.04356E-01 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -# -CT -OS - 0.00000 1.60387E+00 3 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -# H -N -C -O 3.14159 1.04600E+01 2 tps000929 Woods et al., JPC 99, 3832-3846 (1995) -# -Improper dihedrals -Atom types -AC 6 0 6 0 4 6 4 6 0 0 - 8 2 6 0 0 - 8 2 6 0 0 -CL 17 0 0 0 0 0 0 0 0 0 - 0 0 0 0 0 - 0 0 0 0 0 -End diff --git a/src/data/amber_x/meoh.sgm b/src/data/amber_x/meoh.sgm deleted file mode 100644 index 7632953..0000000 --- a/src/data/amber_x/meoh.sgm +++ /dev/null @@ -1,47 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 6 5 7 3 0 0 1 1 - 0.000000 - 1 C1 0 0 0 1 1 - CT 0.161604 0.000000 - 22H1 0 0 0 1 1 - H1 0.025462 0.000000 - 33H1 0 0 0 1 1 - H1 0.025462 0.000000 - 44H1 0 0 0 1 1 - H1 0.025462 0.000000 - 5 O2 0 0 0 1 1 - OH -0.666187 0.000000 - 62H2 0 0 0 1 1 - HO 0.428197 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 5 0 0 - 0.000000 0.00000E+00 - 5 5 6 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 2 1 5 0 0 - 0.000000 0.00000E+00 - 4 3 1 4 0 0 - 0.000000 0.00000E+00 - 5 3 1 5 0 0 - 0.000000 0.00000E+00 - 6 4 1 5 0 0 - 0.000000 0.00000E+00 - 7 1 5 6 0 0 - 0.000000 0.00000E+00 - 1 2 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 2 3 1 5 6 0 0 - 0 0.000000 0.00000E+00 - 3 4 1 5 6 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/amber_x/spce.sgm b/src/data/amber_x/spce.sgm deleted file mode 100644 index ae37e49..0000000 --- a/src/data/amber_x/spce.sgm +++ /dev/null @@ -1,17 +0,0 @@ -# -$spce - 4.600000 - 3 3 0 0 0 0 1 1 - 5.220000 - 1 OW 1 1 0 1 1 - OWS -0.847600 0.000000 - 22HW 0 0 0 1 1 - HWS 0.423800 0.000000 - 33HW 0 0 0 1 1 - HWS 0.423800 0.000000 - 1 1 2 1 1 - 0.100000 0.10000E+07 - 2 1 3 1 1 - 0.100000 0.10000E+07 - 3 2 3 1 1 - 0.163333 0.10000E+07 diff --git a/src/data/amber_x/thfs.sgm b/src/data/amber_x/thfs.sgm deleted file mode 100644 index 6ecf71e..0000000 --- a/src/data/amber_x/thfs.sgm +++ /dev/null @@ -1,173 +0,0 @@ -# This is an automatically generated segment file -# - 4.600000 - 13 13 25 33 0 0 1 1 - 0.000000 - 1 C1 0 0 0 1 1 - CT 0.347397 0.000000 - 22H1 0 0 0 1 1 - H1 -0.036727 0.000000 - 33H1 0 0 0 1 1 - H1 -0.036727 0.000000 - 4 C2 0 0 0 1 1 - CT -0.018154 0.000000 - 52H2 0 0 0 1 1 - HC 0.000963 0.000000 - 63H2 0 0 0 1 1 - HC 0.000963 0.000000 - 7 C3 0 0 0 1 1 - CT -0.018154 0.000000 - 82H3 0 0 0 1 1 - HC 0.000963 0.000000 - 93H3 0 0 0 1 1 - HC 0.000963 0.000000 - 10 C4 0 0 0 1 1 - CT 0.347397 0.000000 - 112H4 0 0 0 1 1 - H1 -0.036727 0.000000 - 123H4 0 0 0 1 1 - H1 -0.036727 0.000000 - 13 O 0 0 0 1 1 - OS -0.515429 0.000000 - 1 1 2 0 0 - 0.000000 0.00000E+00 - 2 1 3 0 0 - 0.000000 0.00000E+00 - 3 1 4 0 0 - 0.000000 0.00000E+00 - 4 1 13 0 0 - 0.000000 0.00000E+00 - 5 4 5 0 0 - 0.000000 0.00000E+00 - 6 4 6 0 0 - 0.000000 0.00000E+00 - 7 4 7 0 0 - 0.000000 0.00000E+00 - 8 7 8 0 0 - 0.000000 0.00000E+00 - 9 7 9 0 0 - 0.000000 0.00000E+00 - 10 7 10 0 0 - 0.000000 0.00000E+00 - 11 10 11 0 0 - 0.000000 0.00000E+00 - 12 10 12 0 0 - 0.000000 0.00000E+00 - 13 10 13 0 0 - 0.000000 0.00000E+00 - 1 2 1 3 0 0 - 0.000000 0.00000E+00 - 2 2 1 4 0 0 - 0.000000 0.00000E+00 - 3 2 1 13 0 0 - 0.000000 0.00000E+00 - 4 3 1 4 0 0 - 0.000000 0.00000E+00 - 5 3 1 13 0 0 - 0.000000 0.00000E+00 - 6 4 1 13 0 0 - 0.000000 0.00000E+00 - 7 1 4 5 0 0 - 0.000000 0.00000E+00 - 8 1 4 6 0 0 - 0.000000 0.00000E+00 - 9 1 4 7 0 0 - 0.000000 0.00000E+00 - 10 5 4 6 0 0 - 0.000000 0.00000E+00 - 11 5 4 7 0 0 - 0.000000 0.00000E+00 - 12 6 4 7 0 0 - 0.000000 0.00000E+00 - 13 4 7 8 0 0 - 0.000000 0.00000E+00 - 14 4 7 9 0 0 - 0.000000 0.00000E+00 - 15 4 7 10 0 0 - 0.000000 0.00000E+00 - 16 8 7 9 0 0 - 0.000000 0.00000E+00 - 17 8 7 10 0 0 - 0.000000 0.00000E+00 - 18 9 7 10 0 0 - 0.000000 0.00000E+00 - 19 7 10 11 0 0 - 0.000000 0.00000E+00 - 20 7 10 12 0 0 - 0.000000 0.00000E+00 - 21 7 10 13 0 0 - 0.000000 0.00000E+00 - 22 11 10 12 0 0 - 0.000000 0.00000E+00 - 23 11 10 13 0 0 - 0.000000 0.00000E+00 - 24 12 10 13 0 0 - 0.000000 0.00000E+00 - 25 1 13 10 0 0 - 0.000000 0.00000E+00 - 1 2 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 2 2 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 3 2 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 4 3 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 5 3 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 6 3 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 7 13 1 4 5 0 0 - 0 0.000000 0.00000E+00 - 8 13 1 4 6 0 0 - 0 0.000000 0.00000E+00 - 9 13 1 4 7 0 0 - 0 0.000000 0.00000E+00 - 10 2 1 13 10 0 0 - 0 0.000000 0.00000E+00 - 11 3 1 13 10 0 0 - 0 0.000000 0.00000E+00 - 12 4 1 13 10 0 0 - 0 0.000000 0.00000E+00 - 13 1 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 14 1 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 15 1 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 16 5 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 17 5 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 18 5 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 19 6 4 7 8 0 0 - 0 0.000000 0.00000E+00 - 20 6 4 7 9 0 0 - 0 0.000000 0.00000E+00 - 21 6 4 7 10 0 0 - 0 0.000000 0.00000E+00 - 22 4 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 23 4 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 24 4 7 10 13 0 0 - 0 0.000000 0.00000E+00 - 25 8 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 26 8 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 27 8 7 10 13 0 0 - 0 0.000000 0.00000E+00 - 28 9 7 10 11 0 0 - 0 0.000000 0.00000E+00 - 29 9 7 10 12 0 0 - 0 0.000000 0.00000E+00 - 30 9 7 10 13 0 0 - 0 0.000000 0.00000E+00 - 31 7 10 13 1 0 0 - 0 0.000000 0.00000E+00 - 32 11 10 13 1 0 0 - 0 0.000000 0.00000E+00 - 33 12 10 13 1 0 0 - 0 0.000000 0.00000E+00 diff --git a/src/data/charmm_s/ALA.frg b/src/data/charmm_s/ALA.frg deleted file mode 100644 index b3ddc7c..0000000 --- a/src/data/charmm_s/ALA.frg +++ /dev/null @@ -1,22 +0,0 @@ -$ALA - 10 1 1 0 -ALA - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT3 0 0 0 2 1 -0.270000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 84HB HA 0 0 0 2 1 0.090000 0.000000 - 9 C C 2 1 0 3 1 0.510000 0.000000 - 10 O O 0 0 0 3 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 9 - 5 6 - 5 7 - 5 8 - 9 10 diff --git a/src/data/charmm_s/ALA_C.frg b/src/data/charmm_s/ALA_C.frg deleted file mode 100644 index a5d7b23..0000000 --- a/src/data/charmm_s/ALA_C.frg +++ /dev/null @@ -1,24 +0,0 @@ -$ALA_C - 11 1 1 0 -ALA_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT3 0 0 0 2 1 -0.270000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 84HB HA 0 0 0 2 1 0.090000 0.000000 - 9 C CC 0 0 0 3 1 0.340000 0.000000 - 10 O OC 0 0 0 3 1 -0.670000 0.000000 - 11 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 9 - 5 6 - 5 7 - 5 8 - 9 10 - 9 11 diff --git a/src/data/charmm_s/ALA_N.frg b/src/data/charmm_s/ALA_N.frg deleted file mode 100644 index 925d0fa..0000000 --- a/src/data/charmm_s/ALA_N.frg +++ /dev/null @@ -1,26 +0,0 @@ -$ALA_N - 12 1 1 0 -ALA_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT3 0 0 0 2 1 -0.270000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 104HB HA 0 0 0 2 1 0.090000 0.000000 - 11 C C 2 1 0 3 1 0.510000 0.000000 - 12 O O 0 0 0 3 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 11 - 7 8 - 7 9 - 7 10 - 11 12 diff --git a/src/data/charmm_s/ARG.frg b/src/data/charmm_s/ARG.frg deleted file mode 100644 index af1f1d2..0000000 --- a/src/data/charmm_s/ARG.frg +++ /dev/null @@ -1,50 +0,0 @@ -$ARG - 24 1 1 0 -ARG - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 - 92HG HA 0 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 0 3 1 0.090000 0.000000 - 11 CD CT2 0 0 0 4 1 0.200000 0.000000 - 122HD HA 0 0 0 4 1 0.090000 0.000000 - 133HD HA 0 0 0 4 1 0.090000 0.000000 - 14 NE NC2 0 0 0 4 1 -0.700000 0.000000 - 15 HE HC 0 0 0 4 1 0.440000 0.000000 - 16 CZ C 0 1 0 4 1 0.640000 0.000000 - 17 NH1 NC2 0 0 0 4 1 -0.800000 0.000000 - 182HH1 HC 0 0 0 4 1 0.460000 0.000000 - 193HH1 HC 0 0 0 4 1 0.460000 0.000000 - 20 NH2 NC2 0 0 0 4 1 -0.800000 0.000000 - 212HH2 HC 0 0 0 4 1 0.460000 0.000000 - 223HH2 HC 0 0 0 4 1 0.460000 0.000000 - 23 C C 2 1 0 5 1 0.510000 0.000000 - 24 O O 0 0 0 5 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 23 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 8 11 - 11 12 - 11 13 - 11 14 - 14 15 - 14 16 - 16 17 - 16 20 - 17 18 - 17 19 - 20 21 - 20 22 - 23 24 diff --git a/src/data/charmm_s/ARG_C.frg b/src/data/charmm_s/ARG_C.frg deleted file mode 100644 index 13b5c1c..0000000 --- a/src/data/charmm_s/ARG_C.frg +++ /dev/null @@ -1,52 +0,0 @@ -$ARG_C - 25 1 1 0 -ARG_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 - 92HG HA 0 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 0 3 1 0.090000 0.000000 - 11 CD CT2 0 0 0 4 1 0.200000 0.000000 - 122HD HA 0 0 0 4 1 0.090000 0.000000 - 133HD HA 0 0 0 4 1 0.090000 0.000000 - 14 NE NC2 0 0 0 4 1 -0.700000 0.000000 - 15 HE HC 0 0 0 4 1 0.440000 0.000000 - 16 CZ C 0 1 0 4 1 0.640000 0.000000 - 17 NH1 NC2 0 0 0 4 1 -0.800000 0.000000 - 182HH1 HC 0 0 0 4 1 0.460000 0.000000 - 193HH1 HC 0 0 0 4 1 0.460000 0.000000 - 20 NH2 NC2 0 0 0 4 1 -0.800000 0.000000 - 212HH2 HC 0 0 0 4 1 0.460000 0.000000 - 223HH2 HC 0 0 0 4 1 0.460000 0.000000 - 23 C CC 0 0 0 3 1 0.340000 0.000000 - 24 O OC 0 0 0 3 1 -0.670000 0.000000 - 25 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 23 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 8 11 - 11 12 - 11 13 - 11 14 - 14 15 - 14 16 - 16 17 - 16 20 - 17 18 - 17 19 - 20 21 - 20 22 - 23 24 - 23 25 diff --git a/src/data/charmm_s/ARG_N.frg b/src/data/charmm_s/ARG_N.frg deleted file mode 100644 index 3d2ef7c..0000000 --- a/src/data/charmm_s/ARG_N.frg +++ /dev/null @@ -1,54 +0,0 @@ -$ARG_N - 26 1 1 0 -ARG_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 CG CT2 0 0 0 3 1 -0.180000 0.000000 - 112HG HA 0 0 0 3 1 0.090000 0.000000 - 123HG HA 0 0 0 3 1 0.090000 0.000000 - 13 CD CT2 0 0 0 4 1 0.200000 0.000000 - 142HD HA 0 0 0 4 1 0.090000 0.000000 - 153HD HA 0 0 0 4 1 0.090000 0.000000 - 16 NE NC2 0 0 0 4 1 -0.700000 0.000000 - 17 HE HC 0 0 0 4 1 0.440000 0.000000 - 18 CZ C 0 1 0 4 1 0.640000 0.000000 - 19 NH1 NC2 0 0 0 4 1 -0.800000 0.000000 - 202HH1 HC 0 0 0 4 1 0.460000 0.000000 - 213HH1 HC 0 0 0 4 1 0.460000 0.000000 - 22 NH2 NC2 0 0 0 4 1 -0.800000 0.000000 - 232HH2 HC 0 0 0 4 1 0.460000 0.000000 - 243HH2 HC 0 0 0 4 1 0.460000 0.000000 - 25 C C 2 1 0 5 1 0.510000 0.000000 - 26 O O 0 0 0 5 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 25 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 13 - 13 14 - 13 15 - 13 16 - 16 17 - 16 18 - 18 19 - 18 22 - 19 20 - 19 21 - 22 23 - 22 24 - 25 26 diff --git a/src/data/charmm_s/ASN.frg b/src/data/charmm_s/ASN.frg deleted file mode 100644 index 9637d35..0000000 --- a/src/data/charmm_s/ASN.frg +++ /dev/null @@ -1,30 +0,0 @@ -$ASN - 14 1 1 0 -ASN - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CC 0 1 0 3 1 0.550000 0.000000 - 9 OD1 O 0 0 0 3 1 -0.550000 0.000000 - 10 ND2 NH2 0 1 0 4 1 -0.620000 0.000000 - 112HD2 H 0 0 0 4 1 0.320000 0.000000 - 123HD2 H 0 0 0 4 1 0.300000 0.000000 - 13 C C 2 1 0 5 1 0.510000 0.000000 - 14 O O 0 0 0 5 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 13 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 10 12 - 13 14 diff --git a/src/data/charmm_s/ASN_C.frg b/src/data/charmm_s/ASN_C.frg deleted file mode 100644 index 5b0e877..0000000 --- a/src/data/charmm_s/ASN_C.frg +++ /dev/null @@ -1,32 +0,0 @@ -$ASN_C - 15 1 1 0 -ASN_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CC 0 1 0 3 1 0.550000 0.000000 - 9 OD1 O 0 0 0 3 1 -0.550000 0.000000 - 10 ND2 NH2 0 1 0 4 1 -0.620000 0.000000 - 112HD2 H 0 0 0 4 1 0.320000 0.000000 - 123HD2 H 0 0 0 4 1 0.300000 0.000000 - 13 C CC 0 0 0 3 1 0.340000 0.000000 - 14 O OC 0 0 0 3 1 -0.670000 0.000000 - 15 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 13 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 10 11 - 10 12 - 13 14 - 13 15 diff --git a/src/data/charmm_s/ASN_N.frg b/src/data/charmm_s/ASN_N.frg deleted file mode 100644 index 0911c3a..0000000 --- a/src/data/charmm_s/ASN_N.frg +++ /dev/null @@ -1,34 +0,0 @@ -$ASN_N - 16 1 1 0 -ASN_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 CG CC 0 1 0 3 1 0.550000 0.000000 - 11 OD1 O 0 0 0 3 1 -0.550000 0.000000 - 12 ND2 NH2 0 1 0 4 1 -0.620000 0.000000 - 132HD2 H 0 0 0 4 1 0.320000 0.000000 - 143HD2 H 0 0 0 4 1 0.300000 0.000000 - 15 C C 2 1 0 5 1 0.510000 0.000000 - 16 O O 0 0 0 5 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 15 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 12 13 - 12 14 - 15 16 diff --git a/src/data/charmm_s/ASP.frg b/src/data/charmm_s/ASP.frg deleted file mode 100644 index 82c212d..0000000 --- a/src/data/charmm_s/ASP.frg +++ /dev/null @@ -1,26 +0,0 @@ -$ASP - 12 1 1 0 -ASP - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.280000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CC 0 0 0 2 1 0.620000 0.000000 - 9 OD1 OC 0 1 0 2 1 -0.760000 0.000000 - 10 OD2 OC 0 0 0 2 1 -0.760000 0.000000 - 11 C C 2 1 0 3 1 0.510000 0.000000 - 12 O O 0 0 0 3 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 11 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 11 12 diff --git a/src/data/charmm_s/ASP_C.frg b/src/data/charmm_s/ASP_C.frg deleted file mode 100644 index de60971..0000000 --- a/src/data/charmm_s/ASP_C.frg +++ /dev/null @@ -1,28 +0,0 @@ -$ASP_C - 13 1 1 0 -ASP_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.280000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CC 0 0 0 2 1 0.620000 0.000000 - 9 OD1 OC 0 1 0 2 1 -0.760000 0.000000 - 10 OD2 OC 0 0 0 2 1 -0.760000 0.000000 - 11 C CC 0 0 0 3 1 0.340000 0.000000 - 12 O OC 0 0 0 3 1 -0.670000 0.000000 - 13 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 11 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 11 12 - 11 13 diff --git a/src/data/charmm_s/ASP_N.frg b/src/data/charmm_s/ASP_N.frg deleted file mode 100644 index fdbe71c..0000000 --- a/src/data/charmm_s/ASP_N.frg +++ /dev/null @@ -1,30 +0,0 @@ -$ASP_N - 14 1 1 0 -ASP_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 0 2 1 -0.280000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 CG CC 0 0 0 2 1 0.620000 0.000000 - 11 OD1 OC 0 1 0 2 1 -0.760000 0.000000 - 12 OD2 OC 0 0 0 2 1 -0.760000 0.000000 - 13 C C 2 1 0 3 1 0.510000 0.000000 - 14 O O 0 0 0 3 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 13 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 13 14 diff --git a/src/data/charmm_s/CO.frg b/src/data/charmm_s/CO.frg deleted file mode 100644 index 731d469..0000000 --- a/src/data/charmm_s/CO.frg +++ /dev/null @@ -1,5 +0,0 @@ -$CO - 2 1 1 0 -CO - 1 C CM 0 0 0 1 1 0.020000 0.000000 - 2 O OM 0 0 0 1 1 -0.020000 0.000000 diff --git a/src/data/charmm_s/CYS.frg b/src/data/charmm_s/CYS.frg deleted file mode 100644 index 68c6f48..0000000 --- a/src/data/charmm_s/CYS.frg +++ /dev/null @@ -1,24 +0,0 @@ -$CYS - 11 1 1 0 -CYS - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.110000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 SG S 0 0 0 2 1 -0.230000 0.000000 - 9 HG HS 0 0 0 2 1 0.160000 0.000000 - 10 C C 2 1 0 3 1 0.510000 0.000000 - 11 O O 0 0 0 3 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 10 - 5 6 - 5 7 - 5 8 - 8 9 - 10 11 diff --git a/src/data/charmm_s/CYS_C.frg b/src/data/charmm_s/CYS_C.frg deleted file mode 100644 index 1f5b510..0000000 --- a/src/data/charmm_s/CYS_C.frg +++ /dev/null @@ -1,27 +0,0 @@ -$CYSH_C - 12 1 1 0 -CYSH_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.110000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 SG S 0 0 0 2 1 -0.230000 0.000000 - 9 HG HS 0 0 0 2 1 0.160000 0.000000 - 10 C CC 0 0 0 3 1 0.340000 0.000000 - 11 O OC 0 0 0 3 1 -0.670000 0.000000 - 12 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 10 - 5 6 - 5 7 - 5 8 - 8 9 - 10 11 - 10 12 - diff --git a/src/data/charmm_s/CYS_N.frg b/src/data/charmm_s/CYS_N.frg deleted file mode 100644 index 4f1305f..0000000 --- a/src/data/charmm_s/CYS_N.frg +++ /dev/null @@ -1,28 +0,0 @@ -$CYSH_N - 13 1 1 0 -CYSH_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 0 2 1 -0.110000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 SG S 0 0 0 2 1 -0.230000 0.000000 - 11 HG HS 0 0 0 2 1 0.160000 0.000000 - 12 C C 2 1 0 3 1 0.510000 0.000000 - 13 O O 0 0 0 3 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 12 - 7 8 - 7 9 - 7 10 - 10 11 - 12 13 diff --git a/src/data/charmm_s/CYX.frg b/src/data/charmm_s/CYX.frg deleted file mode 100644 index 2ce2f66..0000000 --- a/src/data/charmm_s/CYX.frg +++ /dev/null @@ -1,22 +0,0 @@ -$CYX - 10 1 1 0 -CYX - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.100000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 SG SM 3 0 0 2 1 -0.080000 0.000000 - 9 C C 2 1 0 3 1 0.510000 0.000000 - 10 O O 0 0 0 3 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 9 - 5 6 - 5 7 - 5 8 - 9 10 diff --git a/src/data/charmm_s/CYX_C.frg b/src/data/charmm_s/CYX_C.frg deleted file mode 100644 index e8bac7f..0000000 --- a/src/data/charmm_s/CYX_C.frg +++ /dev/null @@ -1,25 +0,0 @@ -$CYS_C - 11 1 1 0 -CYS_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.100000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 SG S 3 0 0 2 1 -0.080000 0.000000 - 9 C CC 0 0 0 3 1 0.340000 0.000000 - 10 O OC 0 0 0 3 1 -0.670000 0.000000 - 11 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 9 - 5 6 - 5 7 - 5 8 - 9 10 - 9 11 - diff --git a/src/data/charmm_s/CYX_N.frg b/src/data/charmm_s/CYX_N.frg deleted file mode 100644 index ee79551..0000000 --- a/src/data/charmm_s/CYX_N.frg +++ /dev/null @@ -1,26 +0,0 @@ -$CYS_N - 12 1 1 0 -CYS_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 0 2 1 -0.100000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 SG S 3 0 0 2 1 -0.080000 0.000000 - 11 C C 2 1 0 3 1 0.510000 0.000000 - 12 O O 0 0 0 3 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 11 - 7 8 - 7 9 - 7 10 - 11 12 diff --git a/src/data/charmm_s/DUM.frg b/src/data/charmm_s/DUM.frg deleted file mode 100644 index c0f49bc..0000000 --- a/src/data/charmm_s/DUM.frg +++ /dev/null @@ -1,4 +0,0 @@ -$DUM - 1 1 1 0 -DUM - 1 DUM DUM 0 0 0 1 1 0.000000 0.000000 diff --git a/src/data/charmm_s/GLN.frg b/src/data/charmm_s/GLN.frg deleted file mode 100644 index 6b9a050..0000000 --- a/src/data/charmm_s/GLN.frg +++ /dev/null @@ -1,36 +0,0 @@ -$GLN - 17 1 1 0 -GLN - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 - 92HG HA 0 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 0 3 1 0.090000 0.000000 - 11 CD CC 0 1 0 4 1 0.550000 0.000000 - 12 OE1 O 0 0 0 4 1 -0.550000 0.000000 - 13 NE2 NH2 0 1 0 5 1 -0.620000 0.000000 - 142HE2 H 0 0 0 5 1 0.320000 0.000000 - 153HE2 H 0 0 0 5 1 0.300000 0.000000 - 16 C C 2 1 0 6 1 0.510000 0.000000 - 17 O O 0 0 0 6 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 16 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 8 11 - 11 12 - 11 13 - 13 14 - 13 15 - 16 17 diff --git a/src/data/charmm_s/GLN_C.frg b/src/data/charmm_s/GLN_C.frg deleted file mode 100644 index 47a6d81..0000000 --- a/src/data/charmm_s/GLN_C.frg +++ /dev/null @@ -1,38 +0,0 @@ -$GLN_C - 19 1 1 0 -GLN_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 - 92HG HA 0 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 0 3 1 0.090000 0.000000 - 11 CD CC 0 1 0 4 1 0.550000 0.000000 - 12 OE1 O 0 0 0 4 1 -0.550000 0.000000 - 13 NE2 NH2 0 1 0 5 1 -0.620000 0.000000 - 142HE2 H 0 0 0 5 1 0.320000 0.000000 - 153HE2 H 0 0 0 5 1 0.300000 0.000000 - 16 C CC 0 0 0 3 1 0.340000 0.000000 - 17 O OC 0 0 0 3 1 -0.670000 0.000000 - 18 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 16 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 8 11 - 11 12 - 11 13 - 13 14 - 13 15 - 16 17 - 16 18 diff --git a/src/data/charmm_s/GLN_N.frg b/src/data/charmm_s/GLN_N.frg deleted file mode 100644 index 43d6720..0000000 --- a/src/data/charmm_s/GLN_N.frg +++ /dev/null @@ -1,40 +0,0 @@ -$GLN_N - 19 1 1 0 -GLN_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 CG CT2 0 0 0 3 1 -0.180000 0.000000 - 112HG HA 0 0 0 3 1 0.090000 0.000000 - 123HG HA 0 0 0 3 1 0.090000 0.000000 - 13 CD CC 0 1 0 4 1 0.550000 0.000000 - 14 OE1 O 0 0 0 4 1 -0.550000 0.000000 - 15 NE2 NH2 0 1 0 5 1 -0.620000 0.000000 - 162HE2 H 0 0 0 5 1 0.320000 0.000000 - 173HE2 H 0 0 0 5 1 0.300000 0.000000 - 18 C C 2 1 0 6 1 0.510000 0.000000 - 19 O O 0 0 0 6 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 18 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 13 - 13 14 - 13 15 - 15 16 - 15 17 - 18 19 diff --git a/src/data/charmm_s/GLU.frg b/src/data/charmm_s/GLU.frg deleted file mode 100644 index 9184b1f..0000000 --- a/src/data/charmm_s/GLU.frg +++ /dev/null @@ -1,32 +0,0 @@ -$GLU - 15 1 1 0 -GLU - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 0 3 1 -0.280000 0.000000 - 92HG HA 0 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 0 3 1 0.090000 0.000000 - 11 CD CC 0 0 0 3 1 0.620000 0.000000 - 12 OE1 OC 0 1 0 3 1 -0.760000 0.000000 - 13 OE2 OC 0 0 0 3 1 -0.760000 0.000000 - 14 C C 2 1 0 4 1 0.510000 0.000000 - 15 O O 0 0 0 4 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 14 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 8 11 - 11 12 - 11 13 - 14 15 diff --git a/src/data/charmm_s/GLU_C.frg b/src/data/charmm_s/GLU_C.frg deleted file mode 100644 index ba6d3c0..0000000 --- a/src/data/charmm_s/GLU_C.frg +++ /dev/null @@ -1,34 +0,0 @@ -$GLU_C - 16 1 1 0 -GLU_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 0 3 1 -0.280000 0.000000 - 92HG HA 0 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 0 3 1 0.090000 0.000000 - 11 CD CC 0 0 0 3 1 0.620000 0.000000 - 12 OE1 OC 0 1 0 3 1 -0.760000 0.000000 - 13 OE2 OC 0 0 0 3 1 -0.760000 0.000000 - 14 C CC 0 0 0 3 1 0.340000 0.000000 - 15 O OC 0 0 0 3 1 -0.670000 0.000000 - 16 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 14 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 8 11 - 11 12 - 11 13 - 14 15 - 14 16 diff --git a/src/data/charmm_s/GLU_N.frg b/src/data/charmm_s/GLU_N.frg deleted file mode 100644 index 6d8fb0d..0000000 --- a/src/data/charmm_s/GLU_N.frg +++ /dev/null @@ -1,36 +0,0 @@ -$GLU_N - 17 1 1 0 -GLU_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 CG CT2 0 0 0 3 1 -0.280000 0.000000 - 112HG HA 0 0 0 3 1 0.090000 0.000000 - 123HG HA 0 0 0 3 1 0.090000 0.000000 - 13 CD CC 0 0 0 3 1 0.620000 0.000000 - 14 OE1 OC 0 1 0 3 1 -0.760000 0.000000 - 15 OE2 OC 0 0 0 3 1 -0.760000 0.000000 - 16 C C 2 1 0 4 1 0.510000 0.000000 - 17 O O 0 0 0 4 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 16 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 13 - 13 14 - 13 15 - 16 17 diff --git a/src/data/charmm_s/GLY.frg b/src/data/charmm_s/GLY.frg deleted file mode 100644 index f6c2fe0..0000000 --- a/src/data/charmm_s/GLY.frg +++ /dev/null @@ -1,16 +0,0 @@ -$GLY - 7 1 1 0 -GLY - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT2 0 0 0 1 1 -0.020000 0.000000 - 42HA HB 0 0 0 1 1 0.090000 0.000000 - 53HA HB 0 0 0 1 1 0.090000 0.000000 - 6 C C 2 1 0 2 1 0.510000 0.000000 - 7 O O 0 0 0 2 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 6 - 6 7 diff --git a/src/data/charmm_s/GLY_C.frg b/src/data/charmm_s/GLY_C.frg deleted file mode 100644 index 3894d85..0000000 --- a/src/data/charmm_s/GLY_C.frg +++ /dev/null @@ -1,18 +0,0 @@ -$GLY_C - 8 1 1 0 -GLY_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT2 0 0 0 1 1 -0.020000 0.000000 - 42HA HB 0 0 0 1 1 0.090000 0.000000 - 53HA HB 0 0 0 1 1 0.090000 0.000000 - 6 C CC 0 0 0 3 1 0.340000 0.000000 - 7 O OC 0 0 0 3 1 -0.670000 0.000000 - 8 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 6 - 6 7 - 6 8 diff --git a/src/data/charmm_s/GLY_N.frg b/src/data/charmm_s/GLY_N.frg deleted file mode 100644 index 11b4a33..0000000 --- a/src/data/charmm_s/GLY_N.frg +++ /dev/null @@ -1,20 +0,0 @@ -$GLY_N - 9 1 1 0 -GLY_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT2 0 0 0 1 1 0.130000 0.000000 - 62HA HB 0 0 0 1 1 0.090000 0.000000 - 73HA HB 0 0 0 1 1 0.090000 0.000000 - 8 C C 2 1 0 2 1 0.510000 0.000000 - 9 O O 0 0 0 2 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 8 - 8 9 diff --git a/src/data/charmm_s/HEME.frg b/src/data/charmm_s/HEME.frg deleted file mode 100644 index d8ac3c1..0000000 --- a/src/data/charmm_s/HEME.frg +++ /dev/null @@ -1,156 +0,0 @@ -$HEME - 73 1 1 0 -HEME - 1FE FE 0 0 0 1 1 0.240000 0.000000 - 2 NA NPH 0 1 0 1 1 -0.180000 0.000000 - 3 NB NPH 0 1 0 1 1 -0.180000 0.000000 - 4 NC NPH 0 1 0 1 1 -0.180000 0.000000 - 5 ND NPH 0 1 0 1 1 -0.180000 0.000000 - 6 C1A CPA 0 1 0 1 1 0.120000 0.000000 - 7 C2A CPB 0 1 0 1 1 -0.060000 0.000000 - 8 C3A CPB 0 1 0 1 1 -0.060000 0.000000 - 9 C4A CPA 0 1 0 1 1 0.120000 0.000000 - 10 C1B CPA 0 1 0 1 1 0.120000 0.000000 - 11 C2B CPB 0 1 0 1 1 -0.060000 0.000000 - 12 C3B CPB 0 1 0 1 1 -0.060000 0.000000 - 13 C4B CPA 0 1 0 1 1 0.120000 0.000000 - 14 C1C CPA 0 1 0 1 1 0.120000 0.000000 - 15 C2C CPB 0 1 0 1 1 -0.060000 0.000000 - 16 C3C CPB 0 1 0 1 1 -0.060000 0.000000 - 17 C4C CPA 0 1 0 1 1 0.120000 0.000000 - 18 C1D CPA 0 1 0 1 1 0.120000 0.000000 - 19 C2D CPB 0 1 0 1 1 -0.060000 0.000000 - 20 C3D CPB 0 1 0 1 1 -0.060000 0.000000 - 21 C4D CPA 0 1 0 1 1 0.120000 0.000000 - 22 CHA CPM 0 1 0 2 1 -0.100000 0.000000 - 23 HA HA 0 0 0 2 1 0.100000 0.000000 - 24 CHB CPM 0 1 0 3 1 -0.100000 0.000000 - 25 HB HA 0 0 0 3 1 0.100000 0.000000 - 26 CHC CPM 0 1 0 4 1 -0.100000 0.000000 - 27 HC HA 0 0 0 4 1 0.100000 0.000000 - 28 CHD CPM 0 1 0 5 1 -0.100000 0.000000 - 29 HD HA 0 0 0 5 1 0.100000 0.000000 - 30 CMA CT3 0 0 0 6 1 -0.270000 0.000000 - 312HMA HA 0 0 0 6 1 0.090000 0.000000 - 323HMA HA 0 0 0 6 1 0.090000 0.000000 - 334HMA HA 0 0 0 6 1 0.090000 0.000000 - 34 CAA CT2 0 0 0 7 1 -0.180000 0.000000 - 352HAA HA 0 0 0 7 1 0.090000 0.000000 - 363HAA HA 0 0 0 7 1 0.090000 0.000000 - 37 CBA CT2 0 0 0 8 1 -0.280000 0.000000 - 382HBA HA 0 0 0 8 1 0.090000 0.000000 - 393HBA HA 0 0 0 8 1 0.090000 0.000000 - 40 CGA CC 0 0 0 8 1 0.620000 0.000000 - 41 O1A OC 0 1 0 8 1 -0.760000 0.000000 - 42 O2A OC 0 0 0 8 1 -0.760000 0.000000 - 43 CMB CT3 0 0 0 9 1 -0.270000 0.000000 - 442HMB HA 0 0 0 9 1 0.090000 0.000000 - 453HMB HA 0 0 0 9 1 0.090000 0.000000 - 464HMB HA 0 0 0 9 1 0.090000 0.000000 - 47 CAB C 0 1 0 10 1 -0.200000 0.000000 - 48 HAB HA 0 1 0 10 1 0.200000 0.000000 - 49 CBB C 0 0 0 11 1 -0.200000 0.000000 - 502HBB HA 0 0 0 11 1 0.100000 0.000000 - 513HBB HA 0 0 0 11 1 0.100000 0.000000 - 52 CMC CT3 0 0 0 12 1 -0.270000 0.000000 - 532HMC HA 0 0 0 12 1 0.090000 0.000000 - 543HMC HA 0 0 0 12 1 0.090000 0.000000 - 554HMC HA 0 0 0 12 1 0.090000 0.000000 - 56 CAC C 0 1 0 13 1 -0.200000 0.000000 - 57 HAC HA 0 1 0 13 1 0.200000 0.000000 - 58 CBC C 0 0 0 14 1 -0.200000 0.000000 - 592HBC HA 0 0 0 14 1 0.100000 0.000000 - 603HBC HA 0 0 0 14 1 0.100000 0.000000 - 61 CMD CT3 0 0 0 15 1 -0.270000 0.000000 - 622HMD HA 0 0 0 15 1 0.090000 0.000000 - 633HMD HA 0 0 0 15 1 0.090000 0.000000 - 644HMD HA 0 0 0 15 1 0.090000 0.000000 - 65 CAD CT2 0 0 0 16 1 -0.180000 0.000000 - 662HAD HA 0 0 0 16 1 0.090000 0.000000 - 673HAD HA 0 0 0 16 1 0.090000 0.000000 - 68 CBD CT2 0 0 0 17 1 -0.280000 0.000000 - 692HBD HA 0 0 0 17 1 0.090000 0.000000 - 703HBD HA 0 0 0 17 1 0.090000 0.000000 - 71 CGD CC 0 0 0 17 1 0.620000 0.000000 - 72 O1D OC 0 1 0 17 1 -0.760000 0.000000 - 73 O2D OC 0 0 0 17 1 -0.760000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 2 6 - 2 9 - 3 10 - 3 13 - 4 14 - 4 17 - 5 18 - 5 21 - 6 7 - 6 22 - 7 8 - 7 34 - 8 9 - 8 30 - 9 24 - 10 11 - 10 24 - 11 12 - 11 43 - 12 13 - 12 47 - 13 26 - 14 15 - 14 26 - 15 16 - 15 52 - 16 17 - 16 56 - 17 28 - 18 19 - 18 28 - 19 20 - 19 61 - 20 21 - 20 65 - 21 22 - 22 23 - 24 25 - 26 27 - 28 29 - 30 31 - 30 32 - 30 33 - 34 35 - 34 36 - 34 37 - 37 38 - 37 39 - 37 40 - 40 41 - 40 42 - 43 44 - 43 45 - 43 46 - 47 48 - 47 49 - 49 50 - 49 51 - 52 53 - 52 54 - 52 55 - 56 57 - 56 58 - 58 59 - 58 60 - 61 62 - 61 63 - 61 64 - 65 66 - 65 67 - 65 68 - 68 69 - 68 70 - 68 71 - 71 72 - 71 73 diff --git a/src/data/charmm_s/HSD.frg b/src/data/charmm_s/HSD.frg deleted file mode 100644 index b6cc382..0000000 --- a/src/data/charmm_s/HSD.frg +++ /dev/null @@ -1,37 +0,0 @@ -$HSD - 17 1 1 0 -HSD - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 ND1 NR1 0 1 0 2 1 -0.360000 0.000000 - 6 HD1 H 0 0 0 2 1 0.320000 0.000000 - 7 CG CPH1 0 0 0 2 1 -0.050000 0.000000 - 8 CB CT2 0 0 0 2 1 -0.090000 0.000000 - 92HB HA 0 0 0 2 1 0.090000 0.000000 - 103HB HA 0 0 0 2 1 0.090000 0.000000 - 11 NE2 NR2 0 0 0 3 1 -0.700000 0.000000 - 12 CD2 CPH1 0 1 0 3 1 0.220000 0.000000 - 13 HD2 HR3 0 0 0 3 1 0.100000 0.000000 - 14 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 - 15 HE1 HR1 0 0 0 3 1 0.130000 0.000000 - 16 C C 2 1 0 4 1 0.510000 0.000000 - 17 O O 0 0 0 4 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 8 - 3 16 - 5 6 - 5 7 - 5 14 - 7 8 - 7 12 - 8 9 - 8 10 - 11 12 - 11 14 - 12 13 - 14 15 - 16 17 diff --git a/src/data/charmm_s/HSD_C.frg b/src/data/charmm_s/HSD_C.frg deleted file mode 100644 index 134516f..0000000 --- a/src/data/charmm_s/HSD_C.frg +++ /dev/null @@ -1,39 +0,0 @@ -$HSD_C - 18 1 1 0 -HSD_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 ND1 NR1 0 1 0 2 1 -0.360000 0.000000 - 6 HD1 H 0 0 0 2 1 0.320000 0.000000 - 7 CG CPH1 0 0 0 2 1 -0.050000 0.000000 - 8 CB CT2 0 0 0 2 1 -0.090000 0.000000 - 92HB HA 0 0 0 2 1 0.090000 0.000000 - 103HB HA 0 0 0 2 1 0.090000 0.000000 - 11 NE2 NR2 0 0 0 3 1 -0.700000 0.000000 - 12 CD2 CPH1 0 1 0 3 1 0.220000 0.000000 - 13 HD2 HR3 0 0 0 3 1 0.100000 0.000000 - 14 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 - 15 HE1 HR1 0 0 0 3 1 0.130000 0.000000 - 16 C CC 0 0 0 3 1 0.340000 0.000000 - 17 O OC 0 0 0 3 1 -0.670000 0.000000 - 18 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 8 - 3 16 - 5 6 - 5 7 - 5 14 - 7 8 - 7 12 - 8 9 - 8 10 - 11 12 - 11 14 - 12 13 - 14 15 - 16 17 - 16 18 diff --git a/src/data/charmm_s/HSD_N.frg b/src/data/charmm_s/HSD_N.frg deleted file mode 100644 index 6b9c8de..0000000 --- a/src/data/charmm_s/HSD_N.frg +++ /dev/null @@ -1,41 +0,0 @@ -$HSD_N - 19 1 1 0 -HSD_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 ND1 NR1 0 1 0 2 1 -0.360000 0.000000 - 8 HD1 H 0 0 0 2 1 0.320000 0.000000 - 9 CG CPH1 0 0 0 2 1 -0.050000 0.000000 - 10 CB CT2 0 0 0 2 1 -0.090000 0.000000 - 112HB HA 0 0 0 2 1 0.090000 0.000000 - 123HB HA 0 0 0 2 1 0.090000 0.000000 - 13 NE2 NR2 0 0 0 3 1 -0.700000 0.000000 - 14 CD2 CPH1 0 1 0 3 1 0.220000 0.000000 - 15 HD2 HR3 0 0 0 3 1 0.100000 0.000000 - 16 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 - 17 HE1 HR1 0 0 0 3 1 0.130000 0.000000 - 18 C C 2 1 0 4 1 0.510000 0.000000 - 19 O O 0 0 0 4 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 10 - 5 18 - 7 8 - 7 9 - 7 16 - 9 10 - 9 14 - 10 11 - 10 12 - 13 14 - 13 16 - 14 15 - 16 17 - 18 19 diff --git a/src/data/charmm_s/HSE.frg b/src/data/charmm_s/HSE.frg deleted file mode 100644 index 006fe31..0000000 --- a/src/data/charmm_s/HSE.frg +++ /dev/null @@ -1,37 +0,0 @@ -$HSE - 17 1 1 0 -HSE - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 NE2 NR1 0 1 0 2 1 -0.360000 0.000000 - 6 HE2 H 0 0 0 2 1 0.320000 0.000000 - 7 CD2 CPH1 0 1 0 2 1 -0.050000 0.000000 - 8 HD2 HR3 0 0 0 2 1 0.090000 0.000000 - 9 ND1 NR2 0 0 0 3 1 -0.700000 0.000000 - 10 CG CPH1 0 0 0 3 1 0.220000 0.000000 - 11 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 - 12 HE1 HR1 0 0 0 3 1 0.130000 0.000000 - 13 CB CT2 0 0 0 3 1 -0.080000 0.000000 - 142HB HA 0 0 0 3 1 0.090000 0.000000 - 153HB HA 0 0 0 3 1 0.090000 0.000000 - 16 C C 2 1 0 4 1 0.510000 0.000000 - 17 O O 0 0 0 4 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 13 - 3 16 - 5 6 - 5 7 - 5 11 - 7 8 - 7 10 - 9 10 - 9 11 - 10 13 - 11 12 - 13 14 - 13 15 - 16 17 diff --git a/src/data/charmm_s/HSE_C.frg b/src/data/charmm_s/HSE_C.frg deleted file mode 100644 index 78517b0..0000000 --- a/src/data/charmm_s/HSE_C.frg +++ /dev/null @@ -1,39 +0,0 @@ -$HSE_C - 18 1 1 0 -HSE_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 NE2 NR1 0 1 0 2 1 -0.360000 0.000000 - 6 HE2 H 0 0 0 2 1 0.320000 0.000000 - 7 CD2 CPH1 0 1 0 2 1 -0.050000 0.000000 - 8 HD2 HR3 0 0 0 2 1 0.090000 0.000000 - 9 ND1 NR2 0 0 0 3 1 -0.700000 0.000000 - 10 CG CPH1 0 0 0 3 1 0.220000 0.000000 - 11 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 - 12 HE1 HR1 0 0 0 3 1 0.130000 0.000000 - 13 CB CT2 0 0 0 3 1 -0.080000 0.000000 - 142HB HA 0 0 0 3 1 0.090000 0.000000 - 153HB HA 0 0 0 3 1 0.090000 0.000000 - 16 C CC 0 0 0 3 1 0.340000 0.000000 - 17 O OC 0 0 0 3 1 -0.670000 0.000000 - 18 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 13 - 3 16 - 5 6 - 5 7 - 5 11 - 7 8 - 7 10 - 9 10 - 9 11 - 10 13 - 11 12 - 13 14 - 13 15 - 16 17 - 16 18 diff --git a/src/data/charmm_s/HSE_N.frg b/src/data/charmm_s/HSE_N.frg deleted file mode 100644 index 90c5251..0000000 --- a/src/data/charmm_s/HSE_N.frg +++ /dev/null @@ -1,41 +0,0 @@ -$HSE_N - 19 1 1 0 -HSE_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 NE2 NR1 0 1 0 2 1 -0.360000 0.000000 - 8 HE2 H 0 0 0 2 1 0.320000 0.000000 - 9 CD2 CPH1 0 1 0 2 1 -0.050000 0.000000 - 10 HD2 HR3 0 0 0 2 1 0.090000 0.000000 - 11 ND1 NR2 0 0 0 3 1 -0.700000 0.000000 - 12 CG CPH1 0 0 0 3 1 0.220000 0.000000 - 13 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 - 14 HE1 HR1 0 0 0 3 1 0.130000 0.000000 - 15 CB CT2 0 0 0 3 1 -0.080000 0.000000 - 162HB HA 0 0 0 3 1 0.090000 0.000000 - 173HB HA 0 0 0 3 1 0.090000 0.000000 - 18 C C 2 1 0 4 1 0.510000 0.000000 - 19 O O 0 0 0 4 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 15 - 5 18 - 7 8 - 7 9 - 7 13 - 9 10 - 9 12 - 11 12 - 11 13 - 12 15 - 13 14 - 15 16 - 15 17 - 18 19 diff --git a/src/data/charmm_s/HSP.frg b/src/data/charmm_s/HSP.frg deleted file mode 100644 index fb29f76..0000000 --- a/src/data/charmm_s/HSP.frg +++ /dev/null @@ -1,39 +0,0 @@ -$HSP - 18 1 1 0 -HSP - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 ND1 NR3 0 0 0 2 1 -0.510000 0.000000 - 6 HD1 H 0 1 0 2 1 0.440000 0.000000 - 7 NE2 NR3 0 0 0 2 1 -0.510000 0.000000 - 8 HE2 H 0 1 0 2 1 0.440000 0.000000 - 9 CE1 CPH2 0 0 0 2 1 0.320000 0.000000 - 10 HE1 HR2 0 0 0 2 1 0.180000 0.000000 - 11 CD2 CPH1 0 0 0 3 1 0.190000 0.000000 - 12 HD2 HR1 0 0 0 3 1 0.130000 0.000000 - 13 CG CPH1 0 0 0 3 1 0.190000 0.000000 - 14 CB CT2 0 0 0 3 1 -0.050000 0.000000 - 152HB HA 0 0 0 3 1 0.090000 0.000000 - 163HB HA 0 0 0 3 1 0.090000 0.000000 - 17 C C 2 1 0 4 1 0.510000 0.000000 - 18 O O 0 0 0 4 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 14 - 3 17 - 5 6 - 5 9 - 5 13 - 7 8 - 7 9 - 7 11 - 9 10 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 17 18 diff --git a/src/data/charmm_s/HSP_C.frg b/src/data/charmm_s/HSP_C.frg deleted file mode 100644 index 66551aa..0000000 --- a/src/data/charmm_s/HSP_C.frg +++ /dev/null @@ -1,41 +0,0 @@ -$HSP_C - 19 1 1 0 -HSP_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 ND1 NR3 0 0 0 2 1 -0.510000 0.000000 - 6 HD1 H 0 1 0 2 1 0.440000 0.000000 - 7 NE2 NR3 0 0 0 2 1 -0.510000 0.000000 - 8 HE2 H 0 1 0 2 1 0.440000 0.000000 - 9 CE1 CPH2 0 0 0 2 1 0.320000 0.000000 - 10 HE1 HR2 0 0 0 2 1 0.180000 0.000000 - 11 CD2 CPH1 0 0 0 3 1 0.190000 0.000000 - 12 HD2 HR1 0 0 0 3 1 0.130000 0.000000 - 13 CG CPH1 0 0 0 3 1 0.190000 0.000000 - 14 CB CT2 0 0 0 3 1 -0.050000 0.000000 - 152HB HA 0 0 0 3 1 0.090000 0.000000 - 163HB HA 0 0 0 3 1 0.090000 0.000000 - 17 C CC 0 0 0 3 1 0.340000 0.000000 - 18 O OC 0 0 0 3 1 -0.670000 0.000000 - 19 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 14 - 3 17 - 5 6 - 5 9 - 5 13 - 7 8 - 7 9 - 7 11 - 9 10 - 11 12 - 11 13 - 13 14 - 14 15 - 14 16 - 17 18 - 17 19 diff --git a/src/data/charmm_s/HSP_N.frg b/src/data/charmm_s/HSP_N.frg deleted file mode 100644 index 8de1ca1..0000000 --- a/src/data/charmm_s/HSP_N.frg +++ /dev/null @@ -1,43 +0,0 @@ -$HSP_N - 20 1 1 0 -HSP_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 ND1 NR3 0 0 0 2 1 -0.510000 0.000000 - 8 HD1 H 0 1 0 2 1 0.440000 0.000000 - 9 NE2 NR3 0 0 0 2 1 -0.510000 0.000000 - 10 HE2 H 0 1 0 2 1 0.440000 0.000000 - 11 CE1 CPH2 0 0 0 2 1 0.320000 0.000000 - 12 HE1 HR2 0 0 0 2 1 0.180000 0.000000 - 13 CD2 CPH1 0 0 0 3 1 0.190000 0.000000 - 14 HD2 HR1 0 0 0 3 1 0.130000 0.000000 - 15 CG CPH1 0 0 0 3 1 0.190000 0.000000 - 16 CB CT2 0 0 0 3 1 -0.050000 0.000000 - 172HB HA 0 0 0 3 1 0.090000 0.000000 - 183HB HA 0 0 0 3 1 0.090000 0.000000 - 19 C C 2 1 0 4 1 0.510000 0.000000 - 20 O O 0 0 0 4 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 16 - 5 19 - 7 8 - 7 11 - 7 15 - 9 10 - 9 11 - 9 13 - 11 12 - 12 14 - 12 15 - 15 16 - 16 17 - 16 18 - 19 20 diff --git a/src/data/charmm_s/ILE.frg b/src/data/charmm_s/ILE.frg deleted file mode 100644 index 25ee105..0000000 --- a/src/data/charmm_s/ILE.frg +++ /dev/null @@ -1,40 +0,0 @@ -$ILE - 19 1 1 0 -ILE - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT1 0 0 0 2 1 -0.090000 0.000000 - 6 HB HA 0 0 0 2 1 0.090000 0.000000 - 7 CG2 CT3 0 0 0 3 1 -0.270000 0.000000 - 82HG2 HA 0 0 0 3 1 0.090000 0.000000 - 93HG2 HA 0 0 0 3 1 0.090000 0.000000 - 104HG2 HA 0 0 0 3 1 0.090000 0.000000 - 11 CG1 CT2 0 0 0 4 1 -0.180000 0.000000 - 122HG1 HA 0 0 0 4 1 0.090000 0.000000 - 133HG1 HA 0 0 0 4 1 0.090000 0.000000 - 14 CD CT3 0 0 0 5 1 -0.270000 0.000000 - 152HD HA 0 0 0 5 1 0.090000 0.000000 - 163HD HA 0 0 0 5 1 0.090000 0.000000 - 174HD HA 0 0 0 5 1 0.090000 0.000000 - 18 C C 2 1 0 6 1 0.510000 0.000000 - 19 O O 0 0 0 6 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 18 - 5 6 - 5 7 - 5 11 - 7 8 - 7 9 - 7 10 - 11 12 - 11 13 - 11 14 - 14 15 - 14 16 - 14 17 - 18 19 diff --git a/src/data/charmm_s/ILE_C.frg b/src/data/charmm_s/ILE_C.frg deleted file mode 100644 index 2ffd521..0000000 --- a/src/data/charmm_s/ILE_C.frg +++ /dev/null @@ -1,42 +0,0 @@ -$ILE_C - 20 1 1 0 -ILE_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT1 0 0 0 2 1 -0.090000 0.000000 - 6 HB HA 0 0 0 2 1 0.090000 0.000000 - 7 CG2 CT3 0 0 0 3 1 -0.270000 0.000000 - 82HG2 HA 0 0 0 3 1 0.090000 0.000000 - 93HG2 HA 0 0 0 3 1 0.090000 0.000000 - 104HG2 HA 0 0 0 3 1 0.090000 0.000000 - 11 CG1 CT2 0 0 0 4 1 -0.180000 0.000000 - 122HG1 HA 0 0 0 4 1 0.090000 0.000000 - 133HG1 HA 0 0 0 4 1 0.090000 0.000000 - 14 CD CT3 0 0 0 5 1 -0.270000 0.000000 - 152HD HA 0 0 0 5 1 0.090000 0.000000 - 163HD HA 0 0 0 5 1 0.090000 0.000000 - 174HD HA 0 0 0 5 1 0.090000 0.000000 - 18 C CC 0 0 0 3 1 0.340000 0.000000 - 19 O OC 0 0 0 3 1 -0.670000 0.000000 - 20 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 18 - 5 6 - 5 7 - 5 11 - 7 8 - 7 9 - 7 10 - 11 12 - 11 13 - 11 14 - 14 15 - 14 16 - 14 17 - 18 19 - 18 20 diff --git a/src/data/charmm_s/ILE_N.frg b/src/data/charmm_s/ILE_N.frg deleted file mode 100644 index a4182d9..0000000 --- a/src/data/charmm_s/ILE_N.frg +++ /dev/null @@ -1,44 +0,0 @@ -$ILE_N - 21 1 1 0 -ILE_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT1 0 0 0 2 1 -0.090000 0.000000 - 8 HB HA 0 0 0 2 1 0.090000 0.000000 - 9 CG2 CT3 0 0 0 3 1 -0.270000 0.000000 - 102HG2 HA 0 0 0 3 1 0.090000 0.000000 - 113HG2 HA 0 0 0 3 1 0.090000 0.000000 - 124HG2 HA 0 0 0 3 1 0.090000 0.000000 - 13 CG1 CT2 0 0 0 4 1 -0.180000 0.000000 - 142HG1 HA 0 0 0 4 1 0.090000 0.000000 - 153HG1 HA 0 0 0 4 1 0.090000 0.000000 - 16 CD CT3 0 0 0 5 1 -0.270000 0.000000 - 172HD HA 0 0 0 5 1 0.090000 0.000000 - 183HD HA 0 0 0 5 1 0.090000 0.000000 - 194HD HA 0 0 0 5 1 0.090000 0.000000 - 20 C C 2 1 0 6 1 0.510000 0.000000 - 21 O O 0 0 0 6 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 20 - 7 8 - 7 9 - 7 13 - 9 10 - 9 11 - 9 12 - 13 14 - 13 15 - 13 16 - 16 17 - 16 18 - 16 19 - 20 21 diff --git a/src/data/charmm_s/LEU.frg b/src/data/charmm_s/LEU.frg deleted file mode 100644 index 4885446..0000000 --- a/src/data/charmm_s/LEU.frg +++ /dev/null @@ -1,40 +0,0 @@ -$LEU - 19 1 1 0 -LEU - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CT1 0 0 0 3 1 -0.090000 0.000000 - 9 HG HA 0 0 0 3 1 0.090000 0.000000 - 10 CD1 CT3 0 0 0 4 1 -0.270000 0.000000 - 112HD1 HA 0 0 0 4 1 0.090000 0.000000 - 123HD1 HA 0 0 0 4 1 0.090000 0.000000 - 134HD1 HA 0 0 0 4 1 0.090000 0.000000 - 14 CD2 CT3 0 0 0 5 1 -0.270000 0.000000 - 152HD2 HA 0 0 0 5 1 0.090000 0.000000 - 163HD2 HA 0 0 0 5 1 0.090000 0.000000 - 174HD2 HA 0 0 0 5 1 0.090000 0.000000 - 18 C C 2 1 0 6 1 0.510000 0.000000 - 19 O O 0 0 0 6 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 18 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 8 14 - 10 11 - 10 12 - 10 13 - 14 15 - 14 16 - 14 17 - 18 19 diff --git a/src/data/charmm_s/LEU_C.frg b/src/data/charmm_s/LEU_C.frg deleted file mode 100644 index 0bac128..0000000 --- a/src/data/charmm_s/LEU_C.frg +++ /dev/null @@ -1,42 +0,0 @@ -$LEU_C - 20 1 1 0 -LEU_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CT1 0 0 0 3 1 -0.090000 0.000000 - 9 HG HA 0 0 0 3 1 0.090000 0.000000 - 10 CD1 CT3 0 0 0 4 1 -0.270000 0.000000 - 112HD1 HA 0 0 0 4 1 0.090000 0.000000 - 123HD1 HA 0 0 0 4 1 0.090000 0.000000 - 134HD1 HA 0 0 0 4 1 0.090000 0.000000 - 14 CD2 CT3 0 0 0 5 1 -0.270000 0.000000 - 152HD2 HA 0 0 0 5 1 0.090000 0.000000 - 163HD2 HA 0 0 0 5 1 0.090000 0.000000 - 174HD2 HA 0 0 0 5 1 0.090000 0.000000 - 18 C CC 0 0 0 3 1 0.340000 0.000000 - 19 O OC 0 0 0 3 1 -0.670000 0.000000 - 20 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 18 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 8 14 - 10 11 - 10 12 - 10 13 - 14 15 - 14 16 - 14 17 - 18 19 - 18 20 diff --git a/src/data/charmm_s/LEU_N.frg b/src/data/charmm_s/LEU_N.frg deleted file mode 100644 index 278fa9b..0000000 --- a/src/data/charmm_s/LEU_N.frg +++ /dev/null @@ -1,44 +0,0 @@ -$LEU_N - 21 1 1 0 -LEU_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 CG CT1 0 0 0 3 1 -0.090000 0.000000 - 11 HG HA 0 0 0 3 1 0.090000 0.000000 - 12 CD1 CT3 0 0 0 4 1 -0.270000 0.000000 - 132HD1 HA 0 0 0 4 1 0.090000 0.000000 - 143HD1 HA 0 0 0 4 1 0.090000 0.000000 - 154HD1 HA 0 0 0 4 1 0.090000 0.000000 - 16 CD2 CT3 0 0 0 5 1 -0.270000 0.000000 - 172HD2 HA 0 0 0 5 1 0.090000 0.000000 - 183HD2 HA 0 0 0 5 1 0.090000 0.000000 - 194HD2 HA 0 0 0 5 1 0.090000 0.000000 - 20 C C 2 1 0 6 1 0.510000 0.000000 - 21 O O 0 0 0 6 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 20 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 16 - 12 13 - 12 14 - 12 15 - 16 17 - 16 18 - 16 19 - 20 21 diff --git a/src/data/charmm_s/LYS.frg b/src/data/charmm_s/LYS.frg deleted file mode 100644 index 5c72f1c..0000000 --- a/src/data/charmm_s/LYS.frg +++ /dev/null @@ -1,46 +0,0 @@ -$LYS - 22 1 1 0 -LYS - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 - 92HG HA 0 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 0 3 1 0.090000 0.000000 - 11 CD CT2 0 0 0 4 1 -0.180000 0.000000 - 122HD HA 0 0 0 4 1 0.090000 0.000000 - 133HD HA 0 0 0 4 1 0.090000 0.000000 - 14 CE CT2 0 0 0 5 1 0.210000 0.000000 - 152HE HA 0 0 0 5 1 0.050000 0.000000 - 163HE HA 0 0 0 5 1 0.050000 0.000000 - 17 NZ NH3 0 0 0 5 1 -0.300000 0.000000 - 182HZ HC 0 0 0 5 1 0.330000 0.000000 - 193HZ HC 0 0 0 5 1 0.330000 0.000000 - 204HZ HC 0 0 0 5 1 0.330000 0.000000 - 21 C C 2 1 0 6 1 0.510000 0.000000 - 22 O O 0 0 0 6 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 21 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 8 11 - 11 12 - 11 13 - 11 14 - 14 15 - 14 16 - 14 17 - 17 18 - 17 19 - 17 20 - 21 22 diff --git a/src/data/charmm_s/LYS_C.frg b/src/data/charmm_s/LYS_C.frg deleted file mode 100644 index 6ae8755..0000000 --- a/src/data/charmm_s/LYS_C.frg +++ /dev/null @@ -1,48 +0,0 @@ -$LYS_C - 23 1 1 0 -LYS_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 - 92HG HA 0 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 0 3 1 0.090000 0.000000 - 11 CD CT2 0 0 0 4 1 -0.180000 0.000000 - 122HD HA 0 0 0 4 1 0.090000 0.000000 - 133HD HA 0 0 0 4 1 0.090000 0.000000 - 14 CE CT2 0 0 0 5 1 0.210000 0.000000 - 152HE HA 0 0 0 5 1 0.050000 0.000000 - 163HE HA 0 0 0 5 1 0.050000 0.000000 - 17 NZ NH3 0 0 0 5 1 -0.300000 0.000000 - 182HZ HC 0 0 0 5 1 0.330000 0.000000 - 193HZ HC 0 0 0 5 1 0.330000 0.000000 - 204HZ HC 0 0 0 5 1 0.330000 0.000000 - 21 C CC 0 0 0 3 1 0.340000 0.000000 - 22 O OC 0 0 0 3 1 -0.670000 0.000000 - 23 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 21 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 8 11 - 11 12 - 11 13 - 11 14 - 14 15 - 14 16 - 14 17 - 17 18 - 17 19 - 17 20 - 21 22 - 21 23 diff --git a/src/data/charmm_s/LYS_N.frg b/src/data/charmm_s/LYS_N.frg deleted file mode 100644 index 26d10a1..0000000 --- a/src/data/charmm_s/LYS_N.frg +++ /dev/null @@ -1,50 +0,0 @@ -$LYS_N - 24 1 1 0 -LYS_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 CG CT2 0 0 0 3 1 -0.180000 0.000000 - 112HG HA 0 0 0 3 1 0.090000 0.000000 - 123HG HA 0 0 0 3 1 0.090000 0.000000 - 13 CD CT2 0 0 0 4 1 -0.180000 0.000000 - 142HD HA 0 0 0 4 1 0.090000 0.000000 - 153HD HA 0 0 0 4 1 0.090000 0.000000 - 16 CE CT2 0 0 0 5 1 0.210000 0.000000 - 172HE HA 0 0 0 5 1 0.050000 0.000000 - 183HE HA 0 0 0 5 1 0.050000 0.000000 - 19 NZ NH3 0 0 0 5 1 -0.300000 0.000000 - 202HZ HC 0 0 0 5 1 0.330000 0.000000 - 213HZ HC 0 0 0 5 1 0.330000 0.000000 - 224HZ HC 0 0 0 5 1 0.330000 0.000000 - 23 C C 2 1 0 6 1 0.510000 0.000000 - 24 O O 0 0 0 6 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 23 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 13 - 13 14 - 13 15 - 13 16 - 16 17 - 16 18 - 16 19 - 19 20 - 19 21 - 19 22 - 23 24 diff --git a/src/data/charmm_s/MET.frg b/src/data/charmm_s/MET.frg deleted file mode 100644 index 31490fe..0000000 --- a/src/data/charmm_s/MET.frg +++ /dev/null @@ -1,36 +0,0 @@ -$MET - 17 1 1 0 -MET - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 0 3 1 -0.140000 0.000000 - 92HG HA 0 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 0 3 1 0.090000 0.000000 - 11 SD S 0 0 0 3 1 -0.090000 0.000000 - 12 CE CT3 0 0 0 3 1 -0.220000 0.000000 - 132HE HA 0 0 0 3 1 0.090000 0.000000 - 143HE HA 0 0 0 3 1 0.090000 0.000000 - 154HE HA 0 0 0 3 1 0.090000 0.000000 - 16 C C 2 1 0 4 1 0.510000 0.000000 - 17 O O 0 0 0 4 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 16 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 8 11 - 11 12 - 12 13 - 12 14 - 12 15 - 16 17 diff --git a/src/data/charmm_s/MET_C.frg b/src/data/charmm_s/MET_C.frg deleted file mode 100644 index 4d9e876..0000000 --- a/src/data/charmm_s/MET_C.frg +++ /dev/null @@ -1,38 +0,0 @@ -$MET_C - 18 1 1 0 -MET_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CT2 0 0 0 3 1 -0.140000 0.000000 - 92HG HA 0 0 0 3 1 0.090000 0.000000 - 103HG HA 0 0 0 3 1 0.090000 0.000000 - 11 SD S 0 0 0 3 1 -0.090000 0.000000 - 12 CE CT3 0 0 0 3 1 -0.220000 0.000000 - 132HE HA 0 0 0 3 1 0.090000 0.000000 - 143HE HA 0 0 0 3 1 0.090000 0.000000 - 154HE HA 0 0 0 3 1 0.090000 0.000000 - 16 C CC 0 0 0 3 1 0.340000 0.000000 - 17 O OC 0 0 0 3 1 -0.670000 0.000000 - 18 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 16 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 8 11 - 11 12 - 12 13 - 12 14 - 12 15 - 16 17 - 16 18 diff --git a/src/data/charmm_s/MET_N.frg b/src/data/charmm_s/MET_N.frg deleted file mode 100644 index dbf00d4..0000000 --- a/src/data/charmm_s/MET_N.frg +++ /dev/null @@ -1,40 +0,0 @@ -$MET_N - 19 1 1 0 -MET_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 CG CT2 0 0 0 3 1 -0.140000 0.000000 - 112HG HA 0 0 0 3 1 0.090000 0.000000 - 123HG HA 0 0 0 3 1 0.090000 0.000000 - 13 SD S 0 0 0 3 1 -0.090000 0.000000 - 14 CE CT3 0 0 0 3 1 -0.220000 0.000000 - 152HE HA 0 0 0 3 1 0.090000 0.000000 - 163HE HA 0 0 0 3 1 0.090000 0.000000 - 174HE HA 0 0 0 3 1 0.090000 0.000000 - 18 C C 2 1 0 4 1 0.510000 0.000000 - 19 O O 0 0 0 4 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 18 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 13 - 13 14 - 14 15 - 14 16 - 14 17 - 18 19 diff --git a/src/data/charmm_s/O2.frg b/src/data/charmm_s/O2.frg deleted file mode 100644 index 9671fbe..0000000 --- a/src/data/charmm_s/O2.frg +++ /dev/null @@ -1,6 +0,0 @@ -$O2 - 2 1 1 0 -O2 - 1 O1 OM 0 0 0 1 1 0.020000 0.000000 - 2 O2 OM 0 0 0 1 1 -0.020000 0.000000 - 1 2 diff --git a/src/data/charmm_s/PHE.frg b/src/data/charmm_s/PHE.frg deleted file mode 100644 index aa932ff..0000000 --- a/src/data/charmm_s/PHE.frg +++ /dev/null @@ -1,43 +0,0 @@ -$PHE - 20 1 1 0 -PHE - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CA 0 0 0 3 1 0.000000 0.000000 - 9 CD1 CA 0 0 0 4 1 -0.115000 0.000000 - 10 HD1 HP 0 0 0 4 1 0.115000 0.000000 - 11 CD2 CA 0 0 0 5 1 -0.115000 0.000000 - 12 HD2 HP 0 0 0 5 1 0.115000 0.000000 - 13 CE1 CA 0 0 0 6 1 -0.115000 0.000000 - 14 HE1 HP 0 0 0 6 1 0.115000 0.000000 - 15 CE2 CA 0 0 0 7 1 -0.115000 0.000000 - 16 HE2 HP 0 0 0 7 1 0.115000 0.000000 - 17 CZ CA 0 0 0 8 1 -0.115000 0.000000 - 18 HZ HP 0 0 0 8 1 0.115000 0.000000 - 19 C C 2 1 0 9 1 0.510000 0.000000 - 20 O O 0 0 0 9 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 19 - 5 6 - 5 7 - 5 8 - 8 9 - 8 11 - 9 10 - 9 13 - 11 12 - 11 15 - 13 14 - 13 17 - 15 16 - 15 17 - 17 18 - 19 20 diff --git a/src/data/charmm_s/PHE_C.frg b/src/data/charmm_s/PHE_C.frg deleted file mode 100644 index 2e1591e..0000000 --- a/src/data/charmm_s/PHE_C.frg +++ /dev/null @@ -1,45 +0,0 @@ -$PHE_C - 21 1 1 0 -PHE_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CA 0 0 0 3 1 0.000000 0.000000 - 9 CD1 CA 0 0 0 4 1 -0.115000 0.000000 - 10 HD1 HP 0 0 0 4 1 0.115000 0.000000 - 11 CD2 CA 0 0 0 5 1 -0.115000 0.000000 - 12 HD2 HP 0 0 0 5 1 0.115000 0.000000 - 13 CE1 CA 0 0 0 6 1 -0.115000 0.000000 - 14 HE1 HP 0 0 0 6 1 0.115000 0.000000 - 15 CE2 CA 0 0 0 7 1 -0.115000 0.000000 - 16 HE2 HP 0 0 0 7 1 0.115000 0.000000 - 17 CZ CA 0 0 0 8 1 -0.115000 0.000000 - 18 HZ HP 0 0 0 8 1 0.115000 0.000000 - 19 C CC 0 0 0 3 1 0.340000 0.000000 - 20 O OC 0 0 0 3 1 -0.670000 0.000000 - 21 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 19 - 5 6 - 5 7 - 5 8 - 8 9 - 8 11 - 9 10 - 9 13 - 11 12 - 11 15 - 13 14 - 13 17 - 15 16 - 15 17 - 17 18 - 19 20 - 19 21 diff --git a/src/data/charmm_s/PHE_N.frg b/src/data/charmm_s/PHE_N.frg deleted file mode 100644 index d61899e..0000000 --- a/src/data/charmm_s/PHE_N.frg +++ /dev/null @@ -1,47 +0,0 @@ -$PHE_N - 22 1 1 0 -PHE_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 CG CA 0 0 0 3 1 0.000000 0.000000 - 11 CD1 CA 0 0 0 4 1 -0.115000 0.000000 - 12 HD1 HP 0 0 0 4 1 0.115000 0.000000 - 13 CD2 CA 0 0 0 5 1 -0.115000 0.000000 - 14 HD2 HP 0 0 0 5 1 0.115000 0.000000 - 15 CE1 CA 0 0 0 6 1 -0.115000 0.000000 - 16 HE1 HP 0 0 0 6 1 0.115000 0.000000 - 17 CE2 CA 0 0 0 7 1 -0.115000 0.000000 - 18 HE2 HP 0 0 0 7 1 0.115000 0.000000 - 19 CZ CA 0 0 0 8 1 -0.115000 0.000000 - 20 HZ HP 0 0 0 8 1 0.115000 0.000000 - 21 C C 2 1 0 9 1 0.510000 0.000000 - 22 O O 0 0 0 9 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 21 - 7 8 - 7 9 - 7 10 - 10 11 - 10 13 - 11 12 - 11 15 - 13 14 - 13 17 - 15 16 - 15 19 - 17 18 - 17 19 - 19 20 - 21 22 diff --git a/src/data/charmm_s/PRO.frg b/src/data/charmm_s/PRO.frg deleted file mode 100644 index 5430522..0000000 --- a/src/data/charmm_s/PRO.frg +++ /dev/null @@ -1,31 +0,0 @@ -$PRO - 14 1 1 0 -PRO - 1 N N 1 1 0 1 1 -0.290000 0.000000 - 2 CA CP1 0 0 0 1 1 0.020000 0.000000 - 3 HA HB 0 0 0 1 1 0.090000 0.000000 - 4 CD CP3 0 0 0 1 1 0.000000 0.000000 - 52HD HA 0 0 0 1 1 0.090000 0.000000 - 63HD HA 0 0 0 1 1 0.090000 0.000000 - 7 CB CP2 0 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 CG CP2 0 0 0 3 1 -0.180000 0.000000 - 112HG HA 0 0 0 3 1 0.090000 0.000000 - 123HG HA 0 0 0 3 1 0.090000 0.000000 - 13 C C 2 1 0 4 1 0.510000 0.000000 - 14 O O 0 0 0 4 1 -0.510000 0.000000 - 1 2 - 1 4 - 2 3 - 2 7 - 2 13 - 4 5 - 4 6 - 4 10 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 13 14 diff --git a/src/data/charmm_s/PRO_C.frg b/src/data/charmm_s/PRO_C.frg deleted file mode 100644 index ea0cc19..0000000 --- a/src/data/charmm_s/PRO_C.frg +++ /dev/null @@ -1,33 +0,0 @@ -$PRO_C - 15 1 1 0 -PRO_C - 1 N N 1 1 0 1 1 -0.290000 0.000000 - 2 CA CP1 0 0 0 1 1 0.020000 0.000000 - 3 HA HB 0 0 0 1 1 0.090000 0.000000 - 4 CD CP3 0 0 0 1 1 0.000000 0.000000 - 52HD HA 0 0 0 1 1 0.090000 0.000000 - 63HD HA 0 0 0 1 1 0.090000 0.000000 - 7 CB CP2 0 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 CG CP2 0 0 0 3 1 -0.180000 0.000000 - 112HG HA 0 0 0 3 1 0.090000 0.000000 - 123HG HA 0 0 0 3 1 0.090000 0.000000 - 13 C CC 0 0 0 3 1 0.340000 0.000000 - 14 O OC 0 0 0 3 1 -0.670000 0.000000 - 15 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 4 - 2 3 - 2 7 - 2 13 - 4 5 - 4 6 - 4 10 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 13 14 - 13 15 diff --git a/src/data/charmm_s/PRO_N.frg b/src/data/charmm_s/PRO_N.frg deleted file mode 100644 index 801ca49..0000000 --- a/src/data/charmm_s/PRO_N.frg +++ /dev/null @@ -1,35 +0,0 @@ -$PRO_N - 16 1 1 0 -PRO_N - 1 N N 0 0 0 1 1 -0.070000 0.000000 - 22HN HC 0 0 0 1 1 0.240000 0.000000 - 33HN HC 0 0 0 1 1 0.240000 0.000000 - 4 CA CP1 0 0 0 1 1 0.160000 0.000000 - 5 HA HB 0 0 0 1 1 0.090000 0.000000 - 6 CD CP3 0 0 0 1 1 0.160000 0.000000 - 72HD HA 0 0 0 1 1 0.090000 0.000000 - 83HD HA 0 0 0 1 1 0.090000 0.000000 - 9 CB CP2 0 0 0 2 1 -0.180000 0.000000 - 102HB HA 0 0 0 2 1 0.090000 0.000000 - 113HB HA 0 0 0 2 1 0.090000 0.000000 - 12 CG CP2 0 0 0 3 1 -0.180000 0.000000 - 132HG HA 0 0 0 3 1 0.090000 0.000000 - 143HG HA 0 0 0 3 1 0.090000 0.000000 - 15 C C 2 1 0 4 1 0.510000 0.000000 - 16 O O 0 0 0 4 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 6 - 4 5 - 4 9 - 4 15 - 6 7 - 6 8 - 6 12 - 9 10 - 9 11 - 9 12 - 12 13 - 12 14 - 15 16 diff --git a/src/data/charmm_s/SER.frg b/src/data/charmm_s/SER.frg deleted file mode 100644 index 5465f01..0000000 --- a/src/data/charmm_s/SER.frg +++ /dev/null @@ -1,24 +0,0 @@ -$SER - 11 1 1 0 -SER - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 0.050000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 OG OH1 0 0 0 2 1 -0.660000 0.000000 - 9 HG H 0 0 0 2 1 0.430000 0.000000 - 10 C C 2 1 0 3 1 0.510000 0.000000 - 11 O O 0 0 0 3 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 10 - 5 6 - 5 7 - 5 8 - 8 9 - 10 11 diff --git a/src/data/charmm_s/SER_C.frg b/src/data/charmm_s/SER_C.frg deleted file mode 100644 index 2366c4d..0000000 --- a/src/data/charmm_s/SER_C.frg +++ /dev/null @@ -1,26 +0,0 @@ -$SER_C - 12 1 1 0 -SER_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 0.050000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 OG OH1 0 0 0 2 1 -0.660000 0.000000 - 9 HG H 0 0 0 2 1 0.430000 0.000000 - 10 C CC 0 0 0 3 1 0.340000 0.000000 - 11 O OC 0 0 0 3 1 -0.670000 0.000000 - 12 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 10 - 5 6 - 5 7 - 5 8 - 8 9 - 10 11 - 10 12 diff --git a/src/data/charmm_s/SER_N.frg b/src/data/charmm_s/SER_N.frg deleted file mode 100644 index 2ec3ba4..0000000 --- a/src/data/charmm_s/SER_N.frg +++ /dev/null @@ -1,28 +0,0 @@ -$SER_N - 13 1 1 0 -SER_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 0 2 1 0.050000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 OG OH1 0 0 0 2 1 -0.660000 0.000000 - 11 HG H 0 0 0 2 1 0.430000 0.000000 - 12 C C 2 1 0 3 1 0.510000 0.000000 - 13 O O 0 0 0 3 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 12 - 7 8 - 7 9 - 7 10 - 10 11 - 12 13 diff --git a/src/data/charmm_s/THR.frg b/src/data/charmm_s/THR.frg deleted file mode 100644 index a9e4297..0000000 --- a/src/data/charmm_s/THR.frg +++ /dev/null @@ -1,30 +0,0 @@ -$THR - 14 1 1 0 -THR - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT1 0 0 0 2 1 0.140000 0.000000 - 6 HB HA 0 0 0 2 1 0.090000 0.000000 - 7 OG1 OH1 0 0 0 2 1 -0.660000 0.000000 - 8 HG1 H 0 0 0 2 1 0.430000 0.000000 - 9 CG2 CT3 0 0 0 3 1 -0.270000 0.000000 - 102HG2 HA 0 0 0 3 1 0.090000 0.000000 - 113HG2 HA 0 0 0 3 1 0.090000 0.000000 - 124HG2 HA 0 0 0 3 1 0.090000 0.000000 - 13 C C 2 1 0 4 1 0.510000 0.000000 - 14 O O 0 0 0 4 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 13 - 5 6 - 5 7 - 5 9 - 7 8 - 9 10 - 9 11 - 9 12 - 13 14 diff --git a/src/data/charmm_s/THR_C.frg b/src/data/charmm_s/THR_C.frg deleted file mode 100644 index eec8de2..0000000 --- a/src/data/charmm_s/THR_C.frg +++ /dev/null @@ -1,32 +0,0 @@ -$THR_C - 15 1 1 0 -THR_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT1 0 0 0 2 1 0.140000 0.000000 - 6 HB HA 0 0 0 2 1 0.090000 0.000000 - 7 OG1 OH1 0 0 0 2 1 -0.660000 0.000000 - 8 HG1 H 0 0 0 2 1 0.430000 0.000000 - 9 CG2 CT3 0 0 0 3 1 -0.270000 0.000000 - 102HG2 HA 0 0 0 3 1 0.090000 0.000000 - 113HG2 HA 0 0 0 3 1 0.090000 0.000000 - 124HG2 HA 0 0 0 3 1 0.090000 0.000000 - 13 C CC 0 0 0 3 1 0.340000 0.000000 - 14 O OC 0 0 0 3 1 -0.670000 0.000000 - 15 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 13 - 5 6 - 5 7 - 5 9 - 7 8 - 9 10 - 9 11 - 9 12 - 13 14 - 13 15 diff --git a/src/data/charmm_s/THR_N.frg b/src/data/charmm_s/THR_N.frg deleted file mode 100644 index 9941435..0000000 --- a/src/data/charmm_s/THR_N.frg +++ /dev/null @@ -1,34 +0,0 @@ -$THR_N - 16 1 1 0 -THR_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT1 0 0 0 2 1 0.140000 0.000000 - 8 HB HA 0 0 0 2 1 0.090000 0.000000 - 9 OG1 OH1 0 0 0 2 1 -0.660000 0.000000 - 10 HG1 H 0 0 0 2 1 0.430000 0.000000 - 11 CG2 CT3 0 0 0 3 1 -0.270000 0.000000 - 122HG2 HA 0 0 0 3 1 0.090000 0.000000 - 133HG2 HA 0 0 0 3 1 0.090000 0.000000 - 144HG2 HA 0 0 0 3 1 0.090000 0.000000 - 15 C C 2 1 0 4 1 0.510000 0.000000 - 16 O O 0 0 0 4 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 15 - 7 8 - 7 9 - 7 11 - 9 10 - 11 12 - 11 13 - 11 14 - 15 16 diff --git a/src/data/charmm_s/TIP3.frg b/src/data/charmm_s/TIP3.frg deleted file mode 100644 index 8bded83..0000000 --- a/src/data/charmm_s/TIP3.frg +++ /dev/null @@ -1,9 +0,0 @@ -$TIP3 - 3 1 1 0 -TIP3 - 1 OH2 OT 0 0 0 1 1 -0.830000 0.000000 - 2 H1 HT 0 0 0 1 1 0.410000 0.000000 - 3 H2 HT 0 0 0 1 1 0.410000 0.000000 - 1 2 - 1 3 - 2 3 diff --git a/src/data/charmm_s/TP3M.frg b/src/data/charmm_s/TP3M.frg deleted file mode 100644 index 9bba026..0000000 --- a/src/data/charmm_s/TP3M.frg +++ /dev/null @@ -1,8 +0,0 @@ -$TP3M - 3 1 1 0 -TP3M - 1 OH2 OT 0 0 0 1 1 -0.830000 0.000000 - 2 H1 HT 0 0 0 1 1 0.410000 0.000000 - 3 H2 HT 0 0 0 1 1 0.410000 0.000000 - 1 2 - 1 3 diff --git a/src/data/charmm_s/TRP.frg b/src/data/charmm_s/TRP.frg deleted file mode 100644 index 7882866..0000000 --- a/src/data/charmm_s/TRP.frg +++ /dev/null @@ -1,52 +0,0 @@ -$TRP - 24 1 1 0 -TRP - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CY 0 0 0 3 1 -0.030000 0.000000 - 9 CD2 CPT 0 0 0 3 1 -0.020000 0.000000 - 10 CD1 CA 0 0 0 3 1 0.035000 0.000000 - 11 HD1 HP 0 0 0 3 1 0.115000 0.000000 - 12 NE1 NY 0 0 0 3 1 -0.610000 0.000000 - 13 HE1 H 0 0 0 3 1 0.380000 0.000000 - 14 CE2 CPT 0 0 0 3 1 0.130000 0.000000 - 15 CE3 CA 0 0 0 4 1 -0.115000 0.000000 - 16 HE3 HP 0 0 0 4 1 0.115000 0.000000 - 17 CZ2 CA 0 0 0 5 1 -0.115000 0.000000 - 18 HZ2 HP 0 0 0 5 1 0.115000 0.000000 - 19 CZ3 CA 0 0 0 6 1 -0.115000 0.000000 - 20 HZ3 HP 0 0 0 6 1 0.115000 0.000000 - 21 CH2 CA 0 0 0 7 1 -0.115000 0.000000 - 22 HH2 HP 0 0 0 7 1 0.115000 0.000000 - 23 C C 2 1 0 8 1 0.510000 0.000000 - 24 O O 0 0 0 8 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 23 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 9 14 - 9 15 - 10 11 - 10 12 - 12 13 - 12 14 - 14 17 - 15 16 - 15 19 - 17 18 - 17 21 - 19 20 - 19 21 - 21 22 - 23 24 diff --git a/src/data/charmm_s/TRP_C.frg b/src/data/charmm_s/TRP_C.frg deleted file mode 100644 index 5dd057b..0000000 --- a/src/data/charmm_s/TRP_C.frg +++ /dev/null @@ -1,54 +0,0 @@ -$TRP_C - 25 1 1 0 -TRP_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CY 0 0 0 3 1 -0.030000 0.000000 - 9 CD2 CPT 0 0 0 3 1 -0.020000 0.000000 - 10 CD1 CA 0 0 0 3 1 0.035000 0.000000 - 11 HD1 HP 0 0 0 3 1 0.115000 0.000000 - 12 NE1 NY 0 0 0 3 1 -0.610000 0.000000 - 13 HE1 H 0 0 0 3 1 0.380000 0.000000 - 14 CE2 CPT 0 0 0 3 1 0.130000 0.000000 - 15 CE3 CA 0 0 0 4 1 -0.115000 0.000000 - 16 HE3 HP 0 0 0 4 1 0.115000 0.000000 - 17 CZ2 CA 0 0 0 5 1 -0.115000 0.000000 - 18 HZ2 HP 0 0 0 5 1 0.115000 0.000000 - 19 CZ3 CA 0 0 0 6 1 -0.115000 0.000000 - 20 HZ3 HP 0 0 0 6 1 0.115000 0.000000 - 21 CH2 CA 0 0 0 7 1 -0.115000 0.000000 - 22 HH2 HP 0 0 0 7 1 0.115000 0.000000 - 23 C CC 0 0 0 3 1 0.340000 0.000000 - 24 O OC 0 0 0 3 1 -0.670000 0.000000 - 25 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 23 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 9 14 - 9 15 - 10 11 - 10 12 - 12 13 - 12 14 - 14 17 - 15 16 - 15 19 - 17 18 - 17 21 - 19 20 - 19 21 - 21 22 - 23 24 - 23 25 diff --git a/src/data/charmm_s/TRP_N.frg b/src/data/charmm_s/TRP_N.frg deleted file mode 100644 index 1f49de7..0000000 --- a/src/data/charmm_s/TRP_N.frg +++ /dev/null @@ -1,56 +0,0 @@ -$TRP_N - 26 1 1 0 -TRP_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 CG CY 0 0 0 3 1 -0.030000 0.000000 - 11 CD2 CPT 0 0 0 3 1 -0.020000 0.000000 - 12 CD1 CA 0 0 0 3 1 0.035000 0.000000 - 13 HD1 HP 0 0 0 3 1 0.115000 0.000000 - 14 NE1 NY 0 0 0 3 1 -0.610000 0.000000 - 15 HE1 H 0 0 0 3 1 0.380000 0.000000 - 16 CE2 CPT 0 0 0 3 1 0.130000 0.000000 - 17 CE3 CA 0 0 0 4 1 -0.115000 0.000000 - 18 HE3 HP 0 0 0 4 1 0.115000 0.000000 - 19 CZ2 CA 0 0 0 5 1 -0.115000 0.000000 - 20 HZ2 HP 0 0 0 5 1 0.115000 0.000000 - 21 CZ3 CA 0 0 0 6 1 -0.115000 0.000000 - 22 HZ3 HP 0 0 0 6 1 0.115000 0.000000 - 23 CH2 CA 0 0 0 7 1 -0.115000 0.000000 - 24 HH2 HP 0 0 0 7 1 0.115000 0.000000 - 25 C C 2 1 0 8 1 0.510000 0.000000 - 26 O O 0 0 0 8 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 25 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 11 16 - 11 17 - 12 13 - 12 14 - 14 15 - 14 16 - 16 19 - 17 18 - 17 21 - 19 20 - 19 23 - 21 22 - 21 23 - 23 24 - 25 26 diff --git a/src/data/charmm_s/TYR.frg b/src/data/charmm_s/TYR.frg deleted file mode 100644 index 2e78b97..0000000 --- a/src/data/charmm_s/TYR.frg +++ /dev/null @@ -1,45 +0,0 @@ -$TYR - 21 1 1 0 -TYR - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CA 0 0 0 3 1 0.000000 0.000000 - 9 CD1 CA 0 0 0 4 1 -0.115000 0.000000 - 10 HD1 HP 0 0 0 4 1 0.115000 0.000000 - 11 CD2 CA 0 0 0 5 1 -0.115000 0.000000 - 12 HD2 HP 0 0 0 5 1 0.115000 0.000000 - 13 CE1 CA 0 0 0 6 1 -0.115000 0.000000 - 14 HE1 HP 0 0 0 6 1 0.115000 0.000000 - 15 CE2 CA 0 0 0 7 1 -0.115000 0.000000 - 16 HE2 HP 0 0 0 7 1 0.115000 0.000000 - 17 CZ CA 0 0 0 8 1 0.110000 0.000000 - 18 OH OH1 0 0 0 8 1 -0.540000 0.000000 - 19 HH H 0 0 0 8 1 0.430000 0.000000 - 20 C C 2 1 0 9 1 0.510000 0.000000 - 21 O O 0 0 0 9 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 20 - 5 6 - 5 7 - 5 8 - 8 9 - 8 11 - 9 10 - 9 13 - 11 12 - 11 15 - 13 14 - 13 17 - 15 16 - 15 17 - 17 18 - 18 19 - 20 21 diff --git a/src/data/charmm_s/TYR_C.frg b/src/data/charmm_s/TYR_C.frg deleted file mode 100644 index 3c9a582..0000000 --- a/src/data/charmm_s/TYR_C.frg +++ /dev/null @@ -1,47 +0,0 @@ -$TYR_C - 22 1 1 0 -TYR_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 62HB HA 0 0 0 2 1 0.090000 0.000000 - 73HB HA 0 0 0 2 1 0.090000 0.000000 - 8 CG CA 0 0 0 3 1 0.000000 0.000000 - 9 CD1 CA 0 0 0 4 1 -0.115000 0.000000 - 10 HD1 HP 0 0 0 4 1 0.115000 0.000000 - 11 CD2 CA 0 0 0 5 1 -0.115000 0.000000 - 12 HD2 HP 0 0 0 5 1 0.115000 0.000000 - 13 CE1 CA 0 0 0 6 1 -0.115000 0.000000 - 14 HE1 HP 0 0 0 6 1 0.115000 0.000000 - 15 CE2 CA 0 0 0 7 1 -0.115000 0.000000 - 16 HE2 HP 0 0 0 7 1 0.115000 0.000000 - 17 CZ CA 0 0 0 8 1 0.110000 0.000000 - 18 OH OH1 0 0 0 8 1 -0.540000 0.000000 - 19 HH H 0 0 0 8 1 0.430000 0.000000 - 20 C CC 0 0 0 3 1 0.340000 0.000000 - 21 O OC 0 0 0 3 1 -0.670000 0.000000 - 22 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 20 - 5 6 - 5 7 - 5 8 - 8 9 - 8 11 - 9 10 - 9 13 - 11 12 - 11 15 - 13 14 - 13 17 - 15 16 - 15 17 - 17 18 - 18 19 - 20 21 - 20 22 diff --git a/src/data/charmm_s/TYR_N.frg b/src/data/charmm_s/TYR_N.frg deleted file mode 100644 index 34b4482..0000000 --- a/src/data/charmm_s/TYR_N.frg +++ /dev/null @@ -1,49 +0,0 @@ -$TYR_N - 23 1 1 0 -TYR_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 - 82HB HA 0 0 0 2 1 0.090000 0.000000 - 93HB HA 0 0 0 2 1 0.090000 0.000000 - 10 CG CA 0 0 0 3 1 0.000000 0.000000 - 11 CD1 CA 0 0 0 4 1 -0.115000 0.000000 - 12 HD1 HP 0 0 0 4 1 0.115000 0.000000 - 13 CD2 CA 0 0 0 5 1 -0.115000 0.000000 - 14 HD2 HP 0 0 0 5 1 0.115000 0.000000 - 15 CE1 CA 0 0 0 6 1 -0.115000 0.000000 - 16 HE1 HP 0 0 0 6 1 0.115000 0.000000 - 17 CE2 CA 0 0 0 7 1 -0.115000 0.000000 - 18 HE2 HP 0 0 0 7 1 0.115000 0.000000 - 19 CZ CA 0 0 0 8 1 0.110000 0.000000 - 20 OH OH1 0 0 0 8 1 -0.540000 0.000000 - 21 HH H 0 0 0 8 1 0.430000 0.000000 - 22 C C 2 1 0 9 1 0.510000 0.000000 - 23 O O 0 0 0 9 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 22 - 7 8 - 7 9 - 7 10 - 10 11 - 10 13 - 11 12 - 11 15 - 13 14 - 13 17 - 15 16 - 15 19 - 17 18 - 17 19 - 19 20 - 20 21 - 22 23 diff --git a/src/data/charmm_s/VAL.frg b/src/data/charmm_s/VAL.frg deleted file mode 100644 index b8e4ac3..0000000 --- a/src/data/charmm_s/VAL.frg +++ /dev/null @@ -1,34 +0,0 @@ -$VAL - 16 1 1 0 -VAL - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT1 0 0 0 2 1 -0.090000 0.000000 - 6 HB HA 0 0 0 2 1 0.090000 0.000000 - 7 CG1 CT3 0 0 0 3 1 -0.270000 0.000000 - 82HG1 HA 0 0 0 3 1 0.090000 0.000000 - 93HG1 HA 0 0 0 3 1 0.090000 0.000000 - 104HG1 HA 0 0 0 3 1 0.090000 0.000000 - 11 CG2 CT3 0 0 0 4 1 -0.270000 0.000000 - 122HG2 HA 0 0 0 4 1 0.090000 0.000000 - 133HG2 HA 0 0 0 4 1 0.090000 0.000000 - 144HG2 HA 0 0 0 4 1 0.090000 0.000000 - 15 C C 2 1 0 5 1 0.510000 0.000000 - 16 O O 0 0 0 5 1 -0.510000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 15 - 5 6 - 5 7 - 5 11 - 7 8 - 7 9 - 7 10 - 11 12 - 11 13 - 11 14 - 15 16 diff --git a/src/data/charmm_s/VAL_C.frg b/src/data/charmm_s/VAL_C.frg deleted file mode 100644 index 928fe56..0000000 --- a/src/data/charmm_s/VAL_C.frg +++ /dev/null @@ -1,36 +0,0 @@ -$VAL_C - 17 1 1 0 -VAL_C - 1 N NH1 1 1 0 1 1 -0.470000 0.000000 - 2 H H 0 0 0 1 1 0.310000 0.000000 - 3 CA CT1 0 0 0 1 1 0.070000 0.000000 - 4 HA HB 0 0 0 1 1 0.090000 0.000000 - 5 CB CT1 0 0 0 2 1 -0.090000 0.000000 - 6 HB HA 0 0 0 2 1 0.090000 0.000000 - 7 CG1 CT3 0 0 0 3 1 -0.270000 0.000000 - 82HG1 HA 0 0 0 3 1 0.090000 0.000000 - 93HG1 HA 0 0 0 3 1 0.090000 0.000000 - 104HG1 HA 0 0 0 3 1 0.090000 0.000000 - 11 CG2 CT3 0 0 0 4 1 -0.270000 0.000000 - 122HG2 HA 0 0 0 4 1 0.090000 0.000000 - 133HG2 HA 0 0 0 4 1 0.090000 0.000000 - 144HG2 HA 0 0 0 4 1 0.090000 0.000000 - 15 C CC 0 0 0 3 1 0.340000 0.000000 - 16 O OC 0 0 0 3 1 -0.670000 0.000000 - 17 OXT OC 0 0 0 3 1 -0.670000 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 15 - 5 6 - 5 7 - 5 11 - 7 8 - 7 9 - 7 10 - 11 12 - 11 13 - 11 14 - 15 16 - 15 17 diff --git a/src/data/charmm_s/VAL_N.frg b/src/data/charmm_s/VAL_N.frg deleted file mode 100644 index e73f5d3..0000000 --- a/src/data/charmm_s/VAL_N.frg +++ /dev/null @@ -1,38 +0,0 @@ -$VAL_N - 18 1 1 0 -VAL_N - 1 N NH3 0 0 0 1 1 -0.300000 0.000000 - 22H HC 0 0 0 1 1 0.330000 0.000000 - 33H HC 0 0 0 1 1 0.330000 0.000000 - 44H HC 0 0 0 1 1 0.330000 0.000000 - 5 CA CT1 0 0 0 1 1 0.210000 0.000000 - 6 HA HB 0 0 0 1 1 0.100000 0.000000 - 7 CB CT1 0 0 0 2 1 -0.090000 0.000000 - 8 HB HA 0 0 0 2 1 0.090000 0.000000 - 9 CG1 CT3 0 0 0 3 1 -0.270000 0.000000 - 102HG1 HA 0 0 0 3 1 0.090000 0.000000 - 113HG1 HA 0 0 0 3 1 0.090000 0.000000 - 124HG1 HA 0 0 0 3 1 0.090000 0.000000 - 13 CG2 CT3 0 0 0 4 1 -0.270000 0.000000 - 142HG2 HA 0 0 0 4 1 0.090000 0.000000 - 153HG2 HA 0 0 0 4 1 0.090000 0.000000 - 164HG2 HA 0 0 0 4 1 0.090000 0.000000 - 17 C C 2 1 0 5 1 0.510000 0.000000 - 18 O O 0 0 0 5 1 -0.510000 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 17 - 7 8 - 7 9 - 7 13 - 9 10 - 9 11 - 9 12 - 13 14 - 13 15 - 13 16 - 17 18 diff --git a/src/data/charmm_s/ZN2.frg b/src/data/charmm_s/ZN2.frg deleted file mode 100644 index 0b7245b..0000000 --- a/src/data/charmm_s/ZN2.frg +++ /dev/null @@ -1,4 +0,0 @@ -$ZN2 - 1 1 1 0 -ZN2 - 1 ZN ZN 0 0 0 1 1 2.000000 0.000000 diff --git a/src/data/charmm_s/charmm.par b/src/data/charmm_s/charmm.par deleted file mode 100644 index 98320f4..0000000 --- a/src/data/charmm_s/charmm.par +++ /dev/null @@ -1,1093 +0,0 @@ -This is the CHARMM22 standard parameter file for ARGOS 7.0 -Electrostatic 1-4 scaling factor 1.000000 -Relative dielectric constant 1.000000 -Parameters epsilon R* -Atoms -C 12.01100 4.60240E-01 2.00000E-01 1 1111111111 - 6 4.60240E-01 2.00000E-01 -CA 12.01100 2.92880E-01 1.99240E-01 1 1111111111 - 6 2.92880E-01 1.99240E-01 -CC 12.01100 2.92880E-01 2.00000E-01 1 1111111111 - 6 2.92880E-01 2.00000E-01 -CD 12.01100 2.92880E-01 2.00000E-01 1 1111111111 - 6 2.92880E-01 2.00000E-01 -CE1 12.01100 2.84512E-01 2.09000E-01 1 1111111111 - 6 2.84512E-01 2.09000E-01 -CE2 12.01100 2.67776E-01 2.08000E-01 1 1111111111 - 6 2.67776E-01 2.08000E-01 -CM 12.01100 4.60240E-01 2.10000E-01 1 1111111111 - 6 4.60240E-01 2.10000E-01 -CP1 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CP2 12.01100 2.30120E-01 2.17500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CP3 12.01100 2.30120E-01 2.17500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CPA 12.01100 3.76560E-01 1.80000E-01 1 1111111111 - 6 3.76560E-01 1.80000E-01 -CPB 12.01100 3.76560E-01 1.80000E-01 1 1111111111 - 6 3.76560E-01 1.80000E-01 -CPH1 12.01100 2.09200E-01 1.80000E-01 1 1111111111 - 6 2.09200E-01 1.80000E-01 -CPH2 12.01100 2.09200E-01 1.80000E-01 1 1111111111 - 6 2.09200E-01 1.80000E-01 -CPM 12.01100 3.76560E-01 1.80000E-01 1 1111111111 - 6 3.76560E-01 1.80000E-01 -CPT 12.01100 3.76560E-01 1.80000E-01 1 1111111111 - 6 3.76560E-01 1.90000E-01 -CS 12.01100 4.60240E-01 2.20000E-01 1 1111111111 - 6 4.60240E-01 2.20000E-01 -CT1 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CT2 12.01100 2.30120E-01 2.17500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CT3 12.01100 3.34720E-01 2.06000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CY 12.01100 2.92880E-01 1.99240E-01 1 1111111111 - 6 2.92880E-01 1.99240E-01 -H 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HA 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HA1 1.00800 1.29704E-01 1.25000E-01 1 1111111111 - 1 1.29704E-01 1.25000E-01 -HA2 1.00800 1.08784E-01 1.26000E-01 1 1111111111 - 1 1.08784E-01 1.26000E-01 -HB 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HC 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HP 1.00800 1.25520E-01 1.35820E-01 1 1111111111 - 1 1.25520E-01 1.35820E-01 -HR1 1.00800 1.92464E-01 9.00000E-02 1 1111111111 - 1 1.92464E-01 9.00000E-02 -HR2 1.00800 1.92464E-01 7.00000E-02 1 1111111111 - 1 1.92464E-01 7.00000E-02 -HR3 1.00800 3.26352E-02 1.46800E-01 1 1111111111 - 1 3.26352E-02 1.46800E-01 -HS 1.00800 4.18400E-01 4.50000E-02 1 1111111111 - 1 4.18400E-01 4.50000E-02 -HT 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -N 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 4.18400E-04 1.85000E-01 -NC2 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NH1 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.55000E-01 -NH2 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NH3 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NP 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NPH 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NR1 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NR2 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NR3 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NY 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -O 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.40000E-01 -OB 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.40000E-01 -OC 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -OH1 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -OM 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -OS 15.99940 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -OT 15.99940 6.36386E-01 1.76820E-01 1 1111111111 - 8 6.36386E-01 1.76820E-01 -S 32.06000 1.88280E+00 2.00000E-01 1 1111111111 - 16 1.88280E+00 2.00000E-01 -SM 32.06000 1.58992E+00 1.97500E-01 1 1111111111 - 16 1.58992E+00 1.97500E-01 -SS 32.06000 1.96648E+00 2.20000E-01 1 1111111111 - 16 1.96648E+00 2.20000E-01 -FE 55.84700 0.00000E+00 6.50000E-02 1 1111111111 - 26 0.00000E+00 6.50000E-02 -ZN 65.37000 1.04600E+00 1.09000E-01 1 1111111111 - 30 1.04600E+00 1.09000E-01 -DUM 0.00000 0.00000E+00 0.00000E+00 1 1111111111 - 0 0.00000E+00 0.00000E+00 -HE 4.00260 8.89937E-02 1.48000E-01 1 1111111111 - 2 8.89937E-02 1.48000E-01 -NE 20.17970 3.59824E-01 1.53000E-01 1 1111111111 - 7 0.00000E+00 0.00000E+00 -Cross -Bonds -C -C 0.13350 5.02080E+05 -CA -CA 0.13750 2.55224E+05 -CE1 -CE1 0.13400 3.68192E+05 -CE1 -CE2 0.13420 4.18400E+05 -CE1 -CT2 0.15020 3.05432E+05 -CE1 -CT3 0.15040 3.20494E+05 -CE2 -CE2 0.13300 4.26768E+05 -CP1 -C 0.14900 2.09200E+05 -CP1 -CC 0.14900 2.09200E+05 -CP1 -CD 0.14900 1.67360E+05 -CP2 -CP1 0.15270 1.86188E+05 -CP2 -CP2 0.15370 1.86188E+05 -CP3 -CP2 0.15370 1.86188E+05 -CPB -C 0.13800 3.76560E+05 -CPB -CPA 0.14430 2.50873E+05 -CPB -CPB 0.13460 2.85098E+05 -CPH1 -CPH1 0.13600 3.43088E+05 -CPM -CPA 0.13710 3.01248E+05 -CPT -CA 0.13680 2.55224E+05 -CPT -CPT 0.14000 3.01248E+05 -CT1 -C 0.14900 2.09200E+05 -CT1 -CC 0.15220 1.67360E+05 -CT1 -CD 0.15220 1.67360E+05 -CT1 -CT1 0.15000 1.86188E+05 -CT2 -C 0.14900 2.09200E+05 -CT2 -CA 0.14900 1.92464E+05 -CT2 -CC 0.15220 1.67360E+05 -CT2 -CD 0.15220 1.67360E+05 -CT2 -CPB 0.14900 1.92464E+05 -CT2 -CPH1 0.15000 1.92154E+05 -CT2 -CT1 0.15380 1.86188E+05 -CT2 -CT2 0.15300 1.86188E+05 -CT3 -C 0.14900 2.09200E+05 -CT3 -CA 0.14900 1.92464E+05 -CT3 -CC 0.15220 1.67360E+05 -CT3 -CD 0.15220 1.67360E+05 -CT3 -CPB 0.14900 1.92464E+05 -CT3 -CPH1 0.15000 1.92154E+05 -CT3 -CS 0.15310 1.58992E+05 -CT3 -CT1 0.15380 1.86188E+05 -CT3 -CT2 0.15280 1.86188E+05 -CT3 -CT3 0.15300 1.86188E+05 -CY -CA 0.13650 2.92880E+05 -CY -CPT 0.14400 2.92880E+05 -CY -CT2 0.15100 1.92464E+05 -FE -CM 0.19000 2.15894E+05 -FE -CPM 0.33810 0.00000E+00 -H -CD 0.11100 2.76144E+05 -HA -C 0.11000 2.76144E+05 -HA -CA 0.10830 2.84512E+05 -HA -CC 0.11000 2.65374E+05 -HA -CP2 0.11110 2.58571E+05 -HA -CP3 0.11110 2.58571E+05 -HA -CPM 0.10900 3.07608E+05 -HA -CS 0.11110 2.51040E+05 -HA -CT1 0.11110 2.58571E+05 -HA -CT2 0.11110 2.58571E+05 -HA -CT3 0.11110 2.69450E+05 -HA -CY 0.10800 2.76144E+05 -HA1 -CE1 0.11000 3.01666E+05 -HA2 -CE2 0.11000 3.05432E+05 -HB -CP1 0.10800 2.76144E+05 -HB -CT1 0.10800 2.76144E+05 -HB -CT2 0.10800 2.76144E+05 -HB -CT3 0.10800 2.76144E+05 -HP -CA 0.10800 2.84512E+05 -HP -CY 0.10800 2.92880E+05 -HR1 -CPH1 0.10830 3.13800E+05 -HR1 -CPH2 0.10900 2.84512E+05 -HR2 -CPH2 0.10700 2.78654E+05 -HR3 -CPH1 0.10830 3.05432E+05 -HT -HT 0.15130 0.00000E+00 -N -C 0.13000 2.17568E+05 -N -CP1 0.14340 2.67776E+05 -N -CP3 0.14550 2.67776E+05 -NC2 -C 0.13650 3.87438E+05 -NC2 -CT2 0.14900 2.18405E+05 -NC2 -CT3 0.14900 2.18405E+05 -NC2 -HC 0.10000 3.80744E+05 -NH1 -C 0.13450 3.09616E+05 -NH1 -CT1 0.14300 2.67776E+05 -NH1 -CT2 0.14300 2.67776E+05 -NH1 -CT3 0.14300 2.67776E+05 -NH1 -H 0.09970 3.68192E+05 -NH1 -HC 0.09800 3.38904E+05 -NH2 -CC 0.13600 3.59824E+05 -NH2 -CT2 0.14550 2.00832E+05 -NH2 -CT3 0.14550 2.00832E+05 -NH2 -H 0.10000 4.01664E+05 -NH2 -HC 0.10000 3.84928E+05 -NH3 -CT1 0.14800 1.67360E+05 -NH3 -CT2 0.14800 1.67360E+05 -NH3 -CT3 0.14800 1.67360E+05 -NH3 -HC 0.10400 3.37230E+05 -NP -CP1 0.14850 2.67776E+05 -NP -CP3 0.15020 2.67776E+05 -NP -HC 0.10060 3.84928E+05 -NPH -CPA 0.13750 3.15641E+05 -NPH -FE 0.19580 2.26103E+05 -NR1 -CPH1 0.13800 3.34720E+05 -NR1 -CPH2 0.13600 3.34720E+05 -NR1 -H 0.10000 3.89949E+05 -NR2 -CPH1 0.13800 3.34720E+05 -NR2 -CPH2 0.13200 3.34720E+05 -NR2 -FE 0.22000 5.43920E+04 -NR3 -CPH1 0.13700 3.17984E+05 -NR3 -CPH2 0.13200 3.17984E+05 -NR3 -H 0.10000 3.79070E+05 -NY -CA 0.13700 2.25936E+05 -NY -CPT 0.13750 2.25936E+05 -NY -H 0.09760 3.89112E+05 -O -C 0.12300 5.18816E+05 -O -CC 0.12300 5.43920E+05 -OB -CC 0.12200 6.27600E+05 -OB -CD 0.12200 6.27600E+05 -OC -CA 0.12600 4.39320E+05 -OC -CC 0.12600 4.39320E+05 -OC -CT2 0.13300 3.76560E+05 -OC -CT3 0.13300 3.76560E+05 -OH1 -CA 0.14110 2.79742E+05 -OH1 -CD 0.14000 1.92464E+05 -OH1 -CT1 0.14200 3.58150E+05 -OH1 -CT2 0.14200 3.58150E+05 -OH1 -CT3 0.14200 3.58150E+05 -OH1 -H 0.09600 4.56056E+05 -OM -CM 0.11280 9.33032E+05 -OM -FE 0.18000 2.09200E+05 -OM -OM 0.12300 5.02080E+05 -OS -CD 0.13340 1.25520E+05 -OS -CT3 0.14300 2.84512E+05 -OT -HT 0.09570 3.76560E+05 -S -CT2 0.18180 1.65686E+05 -S -CT3 0.18160 2.00832E+05 -S -HS 0.13250 2.30120E+05 -SM -CT2 0.18160 1.79075E+05 -SM -CT3 0.18160 1.79075E+05 -SM -SM 0.20290 1.44766E+05 -SS -CS 0.18360 1.71544E+05 -Angles -CA -CA -CA 2.09440 3.34720E+02 0.24162 2.92880E+02 -CE1 -CE1 -CT3 2.15548 4.01664E+02 0.00000 0.00000E+00 -CE1 -CT2 -CT3 1.95826 2.67776E+02 0.00000 0.00000E+00 -CE2 -CE1 -CT2 2.19911 4.01664E+02 0.00000 0.00000E+00 -CE2 -CE1 -CT3 2.18515 3.93296E+02 0.00000 0.00000E+00 -CP1 -N -C 2.04204 5.02080E+02 0.00000 0.00000E+00 -CP2 -CP1 -C 1.96000 4.35136E+02 0.00000 0.00000E+00 -CP2 -CP1 -CC 1.96000 4.35136E+02 0.00000 0.00000E+00 -CP2 -CP1 -CD 1.96000 4.18400E+02 0.00000 0.00000E+00 -CP2 -CP2 -CP1 1.89368 5.85760E+02 0.00000 0.00000E+00 -CP3 -CP2 -CP2 1.89368 5.85760E+02 0.00000 0.00000E+00 -CP3 -N -C 2.04204 5.02080E+02 0.00000 0.00000E+00 -CP3 -N -CP1 1.99317 8.36800E+02 0.00000 0.00000E+00 -CP3 -NP -CP1 1.93732 8.36800E+02 0.00000 0.00000E+00 -CPA -CPB -C 2.21203 5.85760E+02 0.00000 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2 -HR1 -CPH2 -NR1 -H 3.14159 4.18400E+00 2 -HR1 -CPH2 -NR2 -CPH1 3.14159 1.25520E+01 2 -HR2 -CPH2 -NR3 -CPH1 3.14159 1.25520E+01 2 -HR2 -CPH2 -NR3 -H 3.14159 0.00000E+00 2 -HR3 -CPH1 -CPH1 -CT2 3.14159 8.36800E+00 2 -HR3 -CPH1 -CPH1 -CT3 3.14159 8.36800E+00 2 -HR3 -CPH1 -CPH1 -HR3 3.14159 8.36800E+00 2 -HR3 -CPH1 -NR1 -CPH2 3.14159 1.25520E+01 2 -HR3 -CPH1 -NR1 -H 3.14159 4.18400E+00 2 -HR3 -CPH1 -NR2 -CPH2 3.14159 1.25520E+01 2 -HS -S -CT2 -CT1 0.00000 1.00416E+00 -1 -HS -S -CT2 -CT1 0.00000 6.27600E-01 -2 -HS -S -CT2 -CT1 0.00000 1.12968E+00 3 -HS -S -CT2 -CT3 0.00000 1.00416E+00 -1 -HS -S -CT2 -CT3 0.00000 6.27600E-01 -2 -HS -S -CT2 -CT3 0.00000 1.12968E+00 3 -HS -S -CT2 -HA 0.00000 8.36800E-01 3 -HS -S -CT3 -HA 0.00000 8.36800E-01 3 -N -C -CP1 -CP2 0.00000 1.67360E+00 -1 -N -C -CP1 -CP2 0.00000 2.51040E+00 2 -N -C -CP1 -HB 3.14159 1.67360E+00 -1 -N -C -CP1 -HB 0.00000 2.51040E+00 2 -N -C -CP1 -N 0.00000 1.25520E+00 -1 -N -C -CP1 -N 0.00000-1.25520E+00 4 -N -C -CT1 -CT1 0.00000 0.00000E+00 1 -N -C -CT1 -CT2 0.00000 0.00000E+00 1 -N -C -CT1 -CT3 0.00000 0.00000E+00 1 -N -C -CT1 -HB 0.00000 0.00000E+00 1 -N -C -CT2 -HB 0.00000 0.00000E+00 1 -N -C -CT3 -HA 0.00000 0.00000E+00 1 -N -CT1 -CT2 -CA 0.00000 1.67360E-01 3 -NH1 -C -CP1 -CP2 0.00000 1.67360E+00 -1 -NH1 -C -CP1 -CP2 0.00000 2.51040E+00 2 -NH1 -C -CP1 -HB 3.14159 1.67360E+00 -1 -NH1 -C -CP1 -HB 0.00000 2.51040E+00 2 -NH1 -C -CP1 -N 0.00000 1.25520E+00 -1 -NH1 -C -CP1 -N 0.00000-1.25520E+00 4 -NH1 -C -CT1 -CT1 0.00000 0.00000E+00 1 -NH1 -C -CT1 -CT2 0.00000 0.00000E+00 1 -NH1 -C -CT1 -CT3 0.00000 0.00000E+00 1 -NH1 -C -CT1 -HB 0.00000 0.00000E+00 1 -NH1 -C -CT1 -NH1 0.00000 2.51040E+00 1 -NH1 -C -CT2 -CT2 0.00000 0.00000E+00 1 -NH1 -C -CT2 -HA 0.00000 0.00000E+00 3 -NH1 -C -CT2 -HB 0.00000 0.00000E+00 1 -NH1 -C -CT2 -NH1 0.00000 2.51040E+00 1 -NH1 -C -CT3 -HA 0.00000 0.00000E+00 3 -NH1 -CT1 -C -N 0.00000 1.67360E+00 1 -NH1 -CT2 -C -N 0.00000 1.67360E+00 1 -NH2 -CC -CP1 -CP2 0.00000 1.67360E+00 -1 -NH2 -CC -CP1 -CP2 0.00000 2.51040E+00 2 -NH2 -CC -CP1 -HB 3.14159 1.67360E+00 -1 -NH2 -CC -CP1 -HB 0.00000 2.51040E+00 2 -NH2 -CC -CP1 -N 0.00000 1.25520E+00 -1 -NH2 -CC -CP1 -N 0.00000-1.25520E+00 4 -NH2 -CC -CT2 -HA 3.14159 0.00000E+00 3 -NH3 -CT1 -C -N 0.00000 1.67360E+00 1 -NH3 -CT1 -C -NH1 0.00000 2.51040E+00 1 -NH3 -CT1 -CC -NH2 0.00000 1.67360E+00 1 -NH3 -CT2 -C -N 0.00000 1.67360E+00 1 -NH3 -CT2 -C -NH1 0.00000 1.67360E+00 1 -NH3 -CT2 -CC -NH2 0.00000 1.67360E+00 1 -NP -CP1 -C -N 0.00000 1.25520E+00 1 -NP -CP1 -C -NH1 0.00000 1.25520E+00 1 -NP -CP1 -CC -NH2 0.00000 1.25520E+00 1 -NR1 -CPH1 -CPH1 -CT2 3.14159 1.25520E+01 2 -NR1 -CPH1 -CPH1 -CT3 3.14159 1.25520E+01 2 -NR1 -CPH1 -CPH1 -HR3 3.14159 1.25520E+01 2 -NR1 -CPH1 -CT2 -CT1 0.00000 7.94960E-01 3 -NR1 -CPH1 -CT2 -CT2 0.00000 7.94960E-01 3 -NR1 -CPH1 -CT2 -CT3 0.00000 7.94960E-01 3 -NR1 -CPH1 -CT2 -HA 0.00000 7.94960E-01 3 -NR1 -CPH1 -CT3 -HA 0.00000 7.94960E-01 3 -NR1 -CPH2 -NR2 -CPH1 3.14159 5.85760E+01 2 -NR2 -CPH1 -CPH1 -CT2 3.14159 1.25520E+01 2 -NR2 -CPH1 -CPH1 -CT3 3.14159 1.25520E+01 2 -NR2 -CPH1 -CPH1 -HR3 3.14159 1.25520E+01 2 -NR2 -CPH1 -CPH1 -NR1 3.14159 5.85760E+01 2 -NR2 -CPH1 -CT2 -CT1 0.00000 7.94960E-01 3 -NR2 -CPH1 -CT2 -CT2 0.00000 7.94960E-01 3 -NR2 -CPH1 -CT2 -CT3 0.00000 7.94960E-01 3 -NR2 -CPH1 -CT2 -HA 0.00000 7.94960E-01 3 -NR2 -CPH1 -CT3 -HA 0.00000 7.94960E-01 3 -NR2 -CPH2 -NR1 -CPH1 3.14159 5.85760E+01 2 -NR2 -CPH2 -NR1 -H 3.14159 4.18400E+00 2 -NR3 -CPH1 -CPH1 -CT2 3.14159 1.04600E+01 2 -NR3 -CPH1 -CPH1 -CT3 3.14159 1.04600E+01 2 -NR3 -CPH1 -CPH1 -HR1 3.14159 1.04600E+01 2 -NR3 -CPH1 -CPH1 -NR3 3.14159 5.02080E+01 2 -NR3 -CPH1 -CT2 -CT1 0.00000 7.94960E-01 3 -NR3 -CPH1 -CT2 -CT2 0.00000 7.94960E-01 3 -NR3 -CPH1 -CT2 -CT3 0.00000 7.94960E-01 3 -NR3 -CPH1 -CT2 -HA 0.00000 7.94960E-01 3 -NR3 -CPH1 -CT3 -HA 0.00000 7.94960E-01 3 -NR3 -CPH2 -NR3 -CPH1 3.14159 5.02080E+01 2 -NR3 -CPH2 -NR3 -H 3.14159 5.85760E+00 2 -NY -CA -CY -CPT 3.14159 1.67360E+01 2 -NY -CA -CY -CT2 3.14159 1.46440E+01 2 -NY -CA -CY -HA 3.14159 1.46440E+01 2 -NY -CA -CY -HP 3.14159 1.46440E+01 2 -NY -CPT -CA -CA 3.14159 1.17152E+01 2 -NY -CPT -CA -HA 3.14159 1.67360E+01 2 -NY -CPT -CA -HP 3.14159 1.25520E+01 2 -NY -CPT -CPT -CA 3.14159 4.18400E+01 2 -NY -CPT -CPT -CY 3.14159 2.09200E+01 2 -O -C -CP1 -CP2 3.14159 1.67360E+00 -1 -O -C -CP1 -CP2 0.00000 2.51040E+00 2 -O -C -CP1 -HB 0.00000 1.67360E+00 -1 -O -C -CP1 -HB 0.00000 2.51040E+00 2 -O -C -CP1 -N 0.00000-1.25520E+00 4 -O -C -CT1 -CT1 0.00000 5.85760E+00 1 -O -C -CT1 -CT2 0.00000 5.85760E+00 1 -O -C -CT1 -CT3 0.00000 5.85760E+00 1 -O -C -CT1 -HB 0.00000 0.00000E+00 1 -O -C -CT1 -NH1 0.00000 0.00000E+00 1 -O -C -CT1 -NH3 0.00000 0.00000E+00 1 -O -C -CT2 -CT2 0.00000 5.85760E+00 1 -O -C -CT2 -HA 3.14159 0.00000E+00 3 -O -C -CT2 -HB 0.00000 0.00000E+00 1 -O -C -CT2 -NH1 0.00000 0.00000E+00 1 -O -C -CT2 -NH3 0.00000 0.00000E+00 1 -O -C -CT3 -HA 3.14159 0.00000E+00 3 -O -C -N -CP1 3.14159 1.15060E+01 -2 -O -C -N -CP1 0.00000 1.25520E+00 4 -O -C -N -CP3 3.14159 1.15060E+01 -2 -O -C -N -CP3 0.00000 1.25520E+00 4 -O -C -NH1 -CT1 3.14159 1.04600E+01 2 -O -C -NH1 -CT2 3.14159 1.04600E+01 2 -O -C -NH1 -CT3 3.14159 1.04600E+01 2 -O -C -NH1 -H 3.14159 1.04600E+01 2 -O -CC -CP1 -CP2 3.14159 1.67360E+00 -1 -O -CC -CP1 -CP2 0.00000 2.51040E+00 2 -O -CC -CP1 -HB 0.00000 1.67360E+00 -1 -O -CC -CP1 -HB 0.00000 2.51040E+00 2 -O -CC -CP1 -N 0.00000-1.25520E+00 4 -O -CC -CT2 -HA 3.14159 0.00000E+00 3 -O -CC -NH2 -H 3.14159 5.85760E+00 2 -OB -CD -OS -CT2 3.14159 4.03756E+00 -1 -OB -CD -OS -CT2 3.14159 1.61084E+01 2 -OB -CD -OS -CT3 3.14159 4.03756E+00 -1 -OB -CD -OS -CT3 3.14159 1.61084E+01 2 -OC -CA -CA -CA 3.14159 1.29704E+01 2 -OC -CA -CA -HP 3.14159 1.75728E+01 2 -OC -CC -CP1 -CP2 0.00000 6.69440E-01 3 -OC -CC -CP1 -HB 0.00000 6.69440E-01 3 -OC -CC -CP1 -N 0.00000 6.69440E-01 3 -OC -CC -CP1 -NP 0.00000 6.69440E-01 3 -OC -CC -CT1 -NH3 3.14159 1.33888E+01 2 -OC -CC -CT2 -NH3 3.14159 1.33888E+01 2 -OH1 -CA -CA -CA 3.14159 1.29704E+01 2 -OH1 -CA -CA -HP 3.14159 1.75728E+01 2 -S -CT2 -CT2 -HA 0.00000 4.18400E-02 3 -SM -CT2 -CT2 -HA 0.00000 4.18400E-02 3 -SM -SM -CT2 -CT1 0.00000 1.29704E+00 3 -SM -SM -CT2 -CT2 0.00000 1.29704E+00 3 -SM -SM -CT2 -HA 0.00000 6.61072E-01 3 -SM -SM -CT3 -HA 0.00000 6.61072E-01 3 -SS -CS -CT3 -HA 0.00000 6.27600E-01 3 - -C -C - 3.14159 1.67360E+01 2 - -C -NC2 - 3.14159 9.41400E+00 2 - -CD -OH1 - 3.14159 8.57720E+00 2 - -CD -OS - 3.14159 8.57720E+00 2 - -CE1 -CE1 - 3.14159 2.17568E+01 2 - -CE2 -CE2 - 3.14159 2.05016E+01 2 - -CP1 -C - 3.14159 0.00000E+00 6 - -CP1 -CC - 3.14159 0.00000E+00 6 - -CP1 -CD - 3.14159 0.00000E+00 6 - -CP1 -CP2 - 0.00000 5.85760E-01 3 - -CP2 -CP2 - 0.00000 6.69440E-01 3 - -CP3 -CP2 - 0.00000 5.85760E-01 3 - -CPA -CPB - 0.00000 0.00000E+00 2 - -CPA -CPM - 0.00000 0.00000E+00 2 - -CPB -C - 3.14159 1.25520E+01 2 - -CPB -CPB - 0.00000 0.00000E+00 2 - -CPB -CT2 - 0.00000 0.00000E+00 6 - -CPB -CT3 - 0.00000 0.00000E+00 6 - -CPT -CPT - 3.14159 0.00000E+00 2 - -CT1 -CC - 3.14159 2.09200E-01 6 - -CT1 -CD - 3.14159 0.00000E+00 6 - -CT1 -CT1 - 0.00000 8.36800E-01 3 - -CT1 -CT2 - 0.00000 8.36800E-01 3 - -CT1 -CT3 - 0.00000 8.36800E-01 3 - -CT1 -NH3 - 0.00000 4.18400E-01 3 - -CT1 -OH1 - 0.00000 5.85760E-01 3 - -CT1 -OS - 0.00000-4.18400E-01 3 - -CT2 -CA - 0.00000 0.00000E+00 6 - -CT2 -CC - 3.14159 2.09200E-01 6 - -CT2 -CD - 3.14159 0.00000E+00 6 - -CT2 -CT2 - 0.00000 8.15880E-01 3 - -CT2 -CT3 - 0.00000 6.69440E-01 3 - -CT2 -NC2 - 3.14159 0.00000E+00 6 - -CT2 -NH3 - 0.00000 4.18400E-01 3 - -CT2 -OH1 - 0.00000 5.85760E-01 3 - -CT2 -OS - 0.00000-4.18400E-01 3 - -CT3 -CA - 0.00000 0.00000E+00 6 - -CT3 -CC - 3.14159 2.09200E-01 6 - -CT3 -CD - 3.14159 0.00000E+00 6 - -CT3 -CT3 - 0.00000 6.48520E-01 3 - -CT3 -NC2 - 3.14159 0.00000E+00 6 - -CT3 -NH2 - 0.00000 4.60240E-01 3 - -CT3 -NH3 - 0.00000 3.76560E-01 3 - -CT3 -OH1 - 0.00000 5.85760E-01 3 - -CT3 -OS - 0.00000-4.18400E-01 3 - -FE -CM - 0.00000 2.09200E-01 4 - -FE -NPH - 0.00000 0.00000E+00 2 - -FE -OM - 0.00000 0.00000E+00 4 - -NPH -CPA - 0.00000 0.00000E+00 2 -Improper dihedrals -CPB -CPA -NPH -CPA 0.00000 1.74054E+02 -CPB - - -C 0.00000 7.53120E+02 -CT2 - - -CPB 0.00000 7.53120E+02 -CT3 - - -CPB 0.00000 7.53120E+02 -HA -C -C -HA 0.00000 1.67360E+02 -HA -CPA -CPA -CPM 0.00000 2.46019E+02 -HA -CPB -C -C 0.00000 1.67360E+02 -HA -HA -C -C 3.14159 1.67360E+02 -HA2 -HA2 -CE2 -CE2 0.00000 2.51040E+01 -HR1 -NR1 -NR2 -CPH2 0.00000 4.18400E+00 -HR1 -NR2 -NR1 -CPH2 0.00000 4.18400E+00 -HR3 -CPH1 -NR1 -CPH1 0.00000 4.18400E+00 -HR3 -CPH1 -NR2 -CPH1 0.00000 4.18400E+00 -HR3 -CPH1 -NR3 -CPH1 0.00000 8.36800E+00 -HR3 -NR1 -CPH1 -CPH1 0.00000 4.18400E+00 -HR3 -NR2 -CPH1 -CPH1 0.00000 4.18400E+00 -N -C -CP1 -CP3 0.00000 0.00000E+00 -NC2 - - -C 0.00000 3.34720E+02 -NH1 - - -H 0.00000 1.67360E+02 -NH2 - - -H 0.00000 3.34720E+01 -NPH -CPA -CPA -FE 0.00000 1.14976E+03 -NPH -CPA -CPB -CPB 0.00000 3.39741E+02 -NPH -CPA -CPM -CPA 0.00000 1.53134E+02 -NPH -CPM -CPB -CPA 0.00000 2.73634E+02 -NR1 -CPH1 -CPH2 -H 0.00000 3.76560E+00 -NR1 -CPH2 -CPH1 -H 0.00000 3.76560E+00 -NR3 -CPH1 -CPH2 -H 0.00000 1.00416E+01 -NR3 -CPH2 -CPH1 -H 0.00000 1.00416E+01 -NY -CA -CY -CPT 0.00000 8.36800E+02 -O -CP1 -NH2 -CC 0.00000 3.76560E+02 -O -CT1 -NH2 -CC 0.00000 3.76560E+02 -O -CT2 -NH2 -CC 0.00000 3.76560E+02 -O -CT3 -NH2 -CC 0.00000 3.76560E+02 -O -HA -NH2 -CC 0.00000 3.76560E+02 -O -N -CT2 -CC 0.00000 1.00416E+03 -O -NH2 -CP1 -CC 0.00000 3.76560E+02 -O -NH2 -CT1 -CC 0.00000 3.76560E+02 -O -NH2 -CT2 -CC 0.00000 3.76560E+02 -O -NH2 -CT3 -CC 0.00000 3.76560E+02 -O -NH2 -HA -CC 0.00000 3.76560E+02 -O - - -C 0.00000 1.00416E+03 -OB - - -CD 0.00000 8.36800E+02 -OC - - -CC 0.00000 8.03328E+02 diff --git a/src/data/charmm_s/par_all27_na_lipid.par b/src/data/charmm_s/par_all27_na_lipid.par deleted file mode 100644 index bf61667..0000000 --- a/src/data/charmm_s/par_all27_na_lipid.par +++ /dev/null @@ -1,1792 +0,0 @@ -CHARMM27 July, 2004 standard Nucleic Acid and Lipids parameter file for ARGOS 7.0 -Electrostatic 1-4 scaling factor 1.000000 -Relative dielectric constant 1.000000 -Parameters epsilon R* -Atoms -HT 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HN1 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HN2 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HN3 1.00800 1.92464E-01 1.10000E-01 1 1111111111 - 1 1.92464E-01 1.10000E-01 -HNP 1.00800 1.25520E-01 1.35820E-01 1 1111111111 - 1 1.25520E-01 1.35820E-01 -HN3B 1.00800 1.92464E-01 9.00000E-02 1 1111111111 - 1 1.92464E-01 9.00000E-02 -HN3C 1.00800 1.25520E-01 1.35820E-01 1 1111111111 - 1 1.25520E-01 1.35820E-01 -HN4 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HN5 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HN6 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HN7 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HN8 1.00800 1.17152E-01 1.34000E-01 1 1111111111 - 1 1.17152E-01 1.34000E-01 -HN9 1.00800 1.00416E-01 1.34000E-01 1 1111111111 - 1 1.00416E-01 1.34000E-01 -HNE1 1.00800 1.29704E-01 1.25000E-01 1 1111111111 - 1 1.29704E-01 1.25000E-01 -HNE2 1.00800 1.08784E-01 1.26000E-01 1 1111111111 - 1 1.08784E-01 1.26000E-01 -NN1 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN1C 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN2 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN2B 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN2C 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN2G 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN2U 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN3 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN3A 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN3G 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN3I 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN4 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN5 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN6 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -ON1 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -ON1C 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -ON2 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -ON2B 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -ON3 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -ON4 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -ON5 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -ON6 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -ON6B 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -OT 15.99900 6.36386E-01 1.76820E-01 1 1111111111 - 8 6.36386E-01 1.76820E-01 -CN1 12.01100 4.18400E-01 1.90000E-01 1 1111111111 - 6 4.18400E-01 1.90000E-01 -CN1A 12.01100 2.92880E-01 2.00000E-01 1 1111111111 - 6 2.92880E-01 2.00000E-01 -CN1T 12.01100 4.18400E-01 1.90000E-01 1 1111111111 - 6 4.18400E-01 1.90000E-01 -CN2 12.01100 4.18400E-01 1.90000E-01 1 1111111111 - 6 4.18400E-01 1.90000E-01 -CN3 12.01100 3.76560E-01 1.90000E-01 1 1111111111 - 6 3.76560E-01 1.90000E-01 -CN3A 12.01100 7.53120E-01 1.80000E-01 1 1111111111 - 6 7.53120E-01 1.80000E-01 -CN3B 12.01100 7.53120E-01 1.80000E-01 1 1111111111 - 6 7.53120E-01 1.80000E-01 -CN3C 12.01100 7.53120E-01 1.80000E-01 1 1111111111 - 6 7.53120E-01 1.80000E-01 -CN3D 12.01100 3.76560E-01 1.90000E-01 1 1111111111 - 6 3.76560E-01 1.90000E-01 -CN3T 12.01100 3.76560E-01 1.90000E-01 1 1111111111 - 6 3.76560E-01 1.90000E-01 -CN4 12.01100 3.13800E-01 1.90000E-01 1 1111111111 - 6 3.13800E-01 1.90000E-01 -CN5 12.01100 3.13800E-01 1.90000E-01 1 1111111111 - 6 3.13800E-01 1.90000E-01 -CN5G 12.01100 3.13800E-01 1.90000E-01 1 1111111111 - 6 3.13800E-01 1.90000E-01 -CN7 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CN7B 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CN7C 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CN7D 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CN8 12.01100 2.34304E-01 2.01000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CN8B 12.01100 2.34304E-01 2.01000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CN9 12.01100 3.26352E-01 2.04000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CNE1 12.01100 2.84512E-01 2.09000E-01 1 1111111111 - 6 2.84512E-01 2.09000E-01 -CNE2 12.01100 2.67776E-01 2.08000E-01 1 1111111111 - 6 2.67776E-01 2.08000E-01 -CNA 12.01100 2.92880E-01 1.99240E-01 1 1111111111 - 6 2.92880E-01 1.99240E-01 -CNA2 12.01100 2.92880E-01 1.90000E-01 1 1111111111 - 6 2.92880E-01 1.90000E-01 -CN6 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CN7E 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -FN1 18.99840 3.76560E-01 1.70000E-01 1 1111111111 - 9 3.76560E-01 1.70000E-01 -FNA 18.99840 5.02080E-01 1.70000E-01 1 1111111111 - 9 5.02080E-01 1.70000E-01 -P 30.97400 2.44764E+00 2.15000E-01 1 1111111111 - 15 2.44764E+00 2.15000E-01 -P2 30.97400 2.44764E+00 2.15000E-01 1 1111111111 - 15 2.44764E+00 2.15000E-01 -P3 30.97400 2.44764E+00 2.15000E-01 1 1111111111 - 15 2.44764E+00 2.15000E-01 -CPH1 12.01100 2.09200E-01 1.80000E-01 1 1111111111 - 6 2.09200E-01 1.80000E-01 -CPH2 12.01100 2.09200E-01 1.80000E-01 1 1111111111 - 6 2.09200E-01 1.80000E-01 -NR1 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NR2 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -HR3 1.00800 3.26352E-02 1.46800E-01 1 1111111111 - 1 3.26352E-02 1.46800E-01 -HR1 1.00800 1.92464E-01 9.00000E-02 1 1111111111 - 1 1.92464E-01 9.00000E-02 -SOD 22.98977 1.96230E-01 1.36375E-01 1 1111111111 - 11 1.96230E-01 1.36375E-01 -POT 39.10200 3.64008E-01 1.76375E-01 1 1111111111 - 19 3.64008E-01 1.76375E-01 -CLA 35.45000 6.27600E-01 2.27000E-01 1 1111111111 - 17 6.27600E-01 2.27000E-01 -CAL 40.08000 5.02080E-01 1.36700E-01 1 1111111111 - 20 5.02080E-01 1.36700E-01 -MG 24.30500 6.27600E-02 1.18500E-01 1 1111111111 - 12 6.27600E-02 1.18500E-01 -CES 132.90000 7.94960E-01 2.10000E-01 1 1111111111 - 55 7.94960E-01 2.10000E-01 -ZN 65.37000 1.04600E+00 1.09000E-01 1 1111111111 - 30 1.04600E+00 1.09000E-01 -DUM 0.00000 0.00000E+00 0.00000E+00 1 1111111111 - 0 0.00000E+00 1.00000E-01 -HOL 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HAL1 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HAL2 1.00800 1.17152E-01 1.34000E-01 1 1111111111 - 1 1.17152E-01 1.34000E-01 -HAl3 1.00800 1.00416E-01 1.34000E-01 1 1111111111 - 1 1.00416E-01 1.34000E-01 -HBL 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HCL 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HL 1.00800 1.92464E-01 7.00000E-02 1 1111111111 - 1 1.92464E-01 7.00000E-02 -HEL1 1.00800 1.29704E-01 1.25000E-01 1 1111111111 - 1 1.29704E-01 1.25000E-01 -HEL2 1.00800 1.08784E-01 1.26000E-01 1 1111111111 - 1 1.08784E-01 1.26000E-01 -CL 12.01100 2.92880E-01 2.00000E-01 1 1111111111 - 6 2.92880E-01 2.00000E-01 -CCL 12.01100 2.92880E-01 2.00000E-01 1 1111111111 - 6 2.92880E-01 2.00000E-01 -CTL1 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CTL2 12.01100 2.34304E-01 2.01000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CTL3 12.01100 3.26352E-01 2.04000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CTL5 12.01100 3.34720E-01 2.06000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CEL1 12.01100 2.84512E-01 2.09000E-01 1 1111111111 - 6 2.84512E-01 2.09000E-01 -CEL2 12.01100 2.67776E-01 2.08000E-01 1 1111111111 - 6 2.67776E-01 2.08000E-01 -OBL 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.40000E-01 -OCL 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -O2L 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -OHL 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -OSL 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -NH3L 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NTL 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -SL 32.06000 1.96648E+00 2.10000E-01 1 1111111111 - 16 1.96648E+00 2.10000E-01 -PL 30.97400 2.44764E+00 2.15000E-01 1 1111111111 - 15 2.44764E+00 2.15000E-01 -Cross -Bonds -CN8 -NN6 0.14800 1.67360E+05 -NN6 -HN1 0.10400 3.37230E+05 -ON6 -CN8B 0.14200 2.17568E+05 -CN8 -CN8B 0.15280 1.86188E+05 -CN3C -HN6 0.10900 3.12963E+05 -CN3 -HN6 0.10900 2.92880E+05 -CN1 -CN3 0.14090 2.52714E+05 -CN1 -CN3T 0.14030 2.52714E+05 -CN1A -CN3 0.14800 2.52714E+05 -CN1 -CN5G 0.13600 2.52714E+05 -CN1A -NN1 0.13600 4.68608E+05 -CN1 -NN2 0.13670 3.17984E+05 -CN1T -NN2B 0.13480 2.52714E+05 -CN1 -NN2G 0.13960 2.84512E+05 -CN1 -NN2U 0.13890 2.84512E+05 -CN1T -NN2U 0.13830 2.84512E+05 -CN1 -NN3 0.13350 2.92880E+05 -CN1 -ON1 0.12340 5.52288E+05 -CN1A -ON1 0.12300 7.19648E+05 -CN1T -ON1 0.12300 7.19648E+05 -CN1 -ON1C 0.12450 5.18816E+05 -CN2 -CN3 0.14060 2.67776E+05 -CN2 -CN3D 0.14050 2.17568E+05 -CN2 -CN5 0.13580 3.01248E+05 -CN2 -NN1 0.13660 3.01248E+05 -CN2 -NN2G 0.13920 3.34720E+05 -CN2 -NN3 0.13430 3.76560E+05 -CN2 -NN3A 0.13420 3.34720E+05 -CN2 -NN3G 0.13260 2.67776E+05 -CN3 -CN3 0.13260 4.18400E+05 -CN3 -CN3T 0.13200 4.68608E+05 -CN3A -CN3 0.13600 3.76560E+05 -CN3B -CN3 0.13500 3.51456E+05 -CN3C -CN3 0.13200 3.51456E+05 -CN3D -CN3 0.13350 4.68608E+05 -CN3 -CN8 0.14900 1.86188E+05 -CN3D -CN9 0.14800 1.92464E+05 -CN3T -CN9 0.14780 1.92464E+05 -CN3 -HN3 0.10900 2.92880E+05 -CN3T -HN3 0.10900 2.92880E+05 -CN3 -HN3B 0.10900 2.92880E+05 -CN3A -HN3B 0.10900 2.92880E+05 -CN3B -HN3B 0.10900 2.92880E+05 -CN3C -HN3 0.10900 3.12963E+05 -CN3 -NN2 0.13430 2.52714E+05 -CN3 -NN2B 0.13430 2.67776E+05 -CN3B -NN2 0.13150 3.51456E+05 -CN3C -NN2 0.13550 3.51456E+05 -CN4 -HN3 0.10900 3.17984E+05 -CN4 -NN2 0.13740 2.67776E+05 -CN4 -NN2B 0.13780 2.51040E+05 -CN4 -NN2G 0.13650 2.92880E+05 -CN4 -NN3A 0.13220 3.51456E+05 -CN4 -NN3I 0.12950 3.76560E+05 -CN4 -NN4 0.13050 3.34720E+05 -CN5 -CN5 0.13610 2.59408E+05 -CN5 -CN5G 0.13500 2.67776E+05 -CN5 -NN2 0.13750 2.51040E+05 -CN5 -NN2B 0.13750 2.52714E+05 -CN5 -NN3A 0.13120 2.92880E+05 -CN5 -NN3G 0.13150 2.92880E+05 -CN5 -NN3I 0.13320 2.92880E+05 -CN5 -NN4 0.13550 2.59408E+05 -CN5G -NN4 0.13650 2.59408E+05 -CN8 -CN8 0.15280 1.86188E+05 -CN8 -CN9 0.15280 1.86188E+05 -CN8 -NN2 0.14600 3.34720E+05 -CN8 -ON5 0.14200 3.58150E+05 -CN9 -HN9 0.11110 2.69450E+05 -CN9 -ON2 0.14300 2.84512E+05 -HN1 -NN1 0.10000 4.08358E+05 -HN2 -NN2 0.10100 3.96643E+05 -HN2 -NN2B 0.10100 3.96643E+05 -HN2 -NN2G 0.10100 3.94133E+05 -HN2 -NN2U 0.10100 3.96643E+05 -HN4 -ON4 0.09600 4.56056E+05 -HT -HT 0.15139 0.00000E+00 -HT -OT 0.09572 3.76560E+05 -ON2 -P 0.16000 2.25936E+05 -ON3 -P 0.14800 4.85344E+05 -ON4 -P 0.15800 1.98322E+05 -ON2 -P2 0.16800 2.51040E+05 -ON3 -P2 0.15300 4.01664E+05 -ON2 -P3 0.16800 2.51040E+05 -ON3 -P3 0.15300 4.01664E+05 -ON4 -P3 0.15800 1.98322E+05 -NN5 -HN1 0.10100 3.84928E+05 -CN7B -ON6 0.14200 2.17568E+05 -CN7B -CN8 0.15180 1.67360E+05 -CN7 -ON6 0.14460 2.00832E+05 -CN7 -CN7 0.15290 1.86188E+05 -CN7 -CN8 0.15160 1.86188E+05 -CN7 -CN9 0.15160 1.86188E+05 -CN7 -HN7 0.11110 2.58571E+05 -CN8 -HN8 0.11110 2.58571E+05 -CN7B -HN7 0.11110 2.58571E+05 -CN7B -ON6B 0.14200 2.17568E+05 -CN7 -ON6B 0.14800 2.00832E+05 -CN7B -CN7B 0.14500 1.67360E+05 -CN7 -CN7B 0.14600 1.86188E+05 -CN7B -CN7C 0.15180 1.67360E+05 -CN7 -CN7C 0.15160 1.86188E+05 -CN7C -HN7 0.11110 2.58571E+05 -CN7 -CN8B 0.15120 1.86188E+05 -CN8B -ON2 0.14400 2.67776E+05 -CN8B -ON5 0.14200 3.58150E+05 -CN7 -ON2 0.14330 2.59408E+05 -CN7B -ON2 0.14330 2.59408E+05 -CN7 -ON5 0.14200 3.58150E+05 -CN9 -NN2 0.14560 3.34720E+05 -CN8 -NN2B 0.14580 3.34720E+05 -CN9 -NN2B 0.14580 3.34720E+05 -CN7B -NN2 0.14560 1.84096E+05 -CN7B -NN2B 0.14580 1.84096E+05 -CN8B -HN8 0.11110 2.58571E+05 -ON5 -HN5 0.09600 4.56056E+05 -CN7B -ON5 0.14000 3.58150E+05 -CN7C -ON5 0.14000 3.58150E+05 -CN8 -ON2 0.14400 2.84512E+05 -CN7B -NR1 0.14620 1.84096E+05 -NR1 -CPH1 0.13800 3.34720E+05 -NR1 -CPH2 0.13600 3.34720E+05 -NR2 -CPH1 0.13800 3.34720E+05 -NR2 -CPH2 0.13200 3.34720E+05 -CPH1 -CPH1 0.13600 3.43088E+05 -HR1 -CPH2 0.10900 2.84512E+05 -HR3 -CPH1 0.10830 3.05432E+05 -CTL3 -CL 0.15220 1.67360E+05 -CTL2 -CL 0.15220 1.67360E+05 -CTL1 -CL 0.15220 1.67360E+05 -CTL1 -CCL 0.15220 1.67360E+05 -OBL -CL 0.12200 6.27600E+05 -OCL -CL 0.12600 4.39320E+05 -OCL -CCL 0.12600 4.39320E+05 -OSL -CL 0.13340 1.25520E+05 -OHL -CL 0.14000 1.92464E+05 -HOL -OHL 0.09600 4.56056E+05 -CTL1 -HAL1 0.11110 2.58571E+05 -CTL1 -HBL 0.10800 2.76144E+05 -CTL2 -HAL2 0.11110 2.58571E+05 -CTL3 -HAL3 0.11110 2.69450E+05 -CTL3 -OSL 0.14300 2.84512E+05 -CTL2 -OSL 0.14300 2.84512E+05 -CTL1 -OSL 0.14300 2.84512E+05 -OSL -PL 0.16000 2.25936E+05 -O2L -PL 0.14800 4.85344E+05 -OHL -PL 0.15900 1.98322E+05 -NH3L -HCL 0.10400 3.43088E+05 -NH3L -CTL1 0.14800 1.67360E+05 -NH3L -CTL2 0.15100 2.18405E+05 -NTL -CTL2 0.15100 1.79912E+05 -NTL -CTL5 0.15100 1.79912E+05 -CTL5 -HL 0.10800 2.51040E+05 -CTL2 -HL 0.10800 2.51040E+05 -CTL1 -CTL1 0.15000 1.86188E+05 -CTL1 -CTL2 0.15380 1.86188E+05 -CTL1 -CTL3 0.15380 1.86188E+05 -CTL2 -CTL2 0.15300 1.86188E+05 -CTL2 -CTL3 0.15280 1.86188E+05 -CTL3 -CTL3 0.15300 1.86188E+05 -OHL -CTL1 0.14200 3.58150E+05 -OHL -CTL2 0.14200 3.58150E+05 -OHL -CTL3 0.14200 3.58150E+05 -SL -O2L 0.14480 4.51872E+05 -SL -OSL 0.15750 2.09200E+05 -CEL2 -CEL2 0.13300 4.26768E+05 -HEL2 -CEL2 0.11000 3.05432E+05 -CEL1 -CTL3 0.15040 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-ON2 -P 2.09440 1.67360E+02 0.23300 2.92880E+02 -HN7 -CN7 -CN8B 1.92161 2.88696E+02 0.21790 1.88531E+02 -HN8 -CN8B -ON2 1.91114 5.02080E+02 0.00000 0.00000E+00 -HN5 -ON5 -CN8B 1.85005 4.81160E+02 0.00000 0.00000E+00 -HN8 -CN8B -HN8 1.90241 2.97064E+02 0.18020 4.51872E+01 -HN8 -CN8B -CN7 1.92161 2.88947E+02 0.21790 1.88531E+02 -HN7 -CN7 -ON2 1.91114 5.02080E+02 0.00000 0.00000E+00 -HN7 -CN7B -ON2 1.91114 5.02080E+02 0.00000 0.00000E+00 -CN7 -CN8B -ON5 1.92161 6.33458E+02 0.00000 0.00000E+00 -CN8B -CN7 -ON5 1.88845 7.53120E+02 0.00000 0.00000E+00 -HN8 -CN8B -ON5 1.90049 3.84091E+02 0.00000 0.00000E+00 -ON5 -CN7 -CN8 1.91986 6.33458E+02 0.00000 0.00000E+00 -ON5 -CN7 -CN7 1.92161 6.33458E+02 0.00000 0.00000E+00 -HN7 -CN7 -ON5 1.91114 5.02080E+02 0.00000 0.00000E+00 -HN5 -ON5 -CN7 1.90241 4.81160E+02 0.00000 0.00000E+00 -ON6B -CN7 -CN8B 1.88845 7.53120E+02 0.00000 0.00000E+00 -ON6B -CN7 -CN9 1.88845 7.53120E+02 0.00000 0.00000E+00 -ON2 -CN7 -CN7B 1.91986 7.53120E+02 0.00000 0.00000E+00 -ON5 -CN7 -CN7B 1.91986 7.53120E+02 0.00000 0.00000E+00 -ON5 -CN7B -CN7B 1.89194 6.69440E+02 0.00000 0.00000E+00 -ON5 -CN7B -CN7 1.88496 7.53120E+02 0.00000 0.00000E+00 -HN7 -CN7B -ON5 1.91114 5.02080E+02 0.00000 0.00000E+00 -HN5 -ON5 -CN7B 1.90241 4.81160E+02 0.00000 0.00000E+00 -HN7 -CN7B -CN7 1.92161 2.88947E+02 0.21790 1.88531E+02 -HN7 -CN7 -CN7B 1.92161 2.88947E+02 0.21790 1.88531E+02 -CN7C -CN7 -ON2 1.91463 9.62320E+02 0.00000 0.00000E+00 -ON5 -CN7 -CN7C 1.91986 6.33458E+02 0.00000 0.00000E+00 -ON5 -CN7C -CN7B 1.89194 6.69440E+02 0.00000 0.00000E+00 -ON5 -CN7C -CN7 1.88496 7.53120E+02 0.00000 0.00000E+00 -HN7 -CN7C -ON5 1.91114 5.02080E+02 0.00000 0.00000E+00 -HN5 -ON5 -CN7C 1.90241 4.81160E+02 0.00000 0.00000E+00 -CN8 -ON2 -P 2.09440 1.67360E+02 0.23300 2.92880E+02 -ON2 -P -ON3 1.94779 8.27595E+02 0.00000 0.00000E+00 -ON3 -P -ON3 2.09440 1.00416E+03 0.00000 0.00000E+00 -HN8 -CN8 -ON2 1.91114 5.02080E+02 0.00000 0.00000E+00 -ON5 -P -ON3 1.94779 8.27595E+02 0.00000 0.00000E+00 -ON6 -CN7B -NR1 1.88496 1.17152E+03 0.00000 0.00000E+00 -ON6B -CN7B -NR1 1.88496 1.17152E+03 0.00000 0.00000E+00 -CN8 -CN7B -NR1 1.98444 1.17152E+03 0.00000 0.00000E+00 -CN7B -CN7B -NR1 1.98444 1.17152E+03 0.00000 0.00000E+00 -CN7B -NR1 -CPH2 2.21657 1.08784E+03 0.00000 0.00000E+00 -CN7B -NR1 -CPH1 2.19911 1.08784E+03 0.00000 0.00000E+00 -HN7 -CN7B -NR1 1.85528 2.51040E+02 0.00000 0.00000E+00 -CPH2 -NR1 -CPH1 1.86750 1.08784E+03 0.00000 0.00000E+00 -CPH2 -NR2 -CPH1 1.81514 1.08784E+03 0.00000 0.00000E+00 -NR1 -CPH1 -CPH1 1.85005 1.08784E+03 0.00000 0.00000E+00 -NR1 -CPH2 -NR2 1.96350 1.08784E+03 0.00000 0.00000E+00 -NR2 -CPH1 -CPH1 1.91986 1.08784E+03 0.00000 0.00000E+00 -NR1 -CPH2 -HR1 2.13803 2.09200E+02 0.21400 1.67360E+02 -NR2 -CPH2 -HR1 2.18166 2.09200E+02 0.21200 1.67360E+02 -HR3 -CPH1 -CPH1 2.26893 2.09200E+02 0.22000 1.67360E+02 -NR1 -CPH1 -HR3 2.16421 2.09200E+02 0.21400 1.67360E+02 -NR2 -CPH1 -HR3 2.09440 2.09200E+02 0.21400 1.67360E+02 -HT -OT -HT 1.82422 4.60240E+02 0.00000 0.00000E+00 -ON6 -CN7B -CN7 1.85441 1.00416E+03 0.00000 0.00000E+00 -CN7B -CN7 -CN8 1.98269 4.88273E+02 0.25610 9.33869E+01 -OBL -CL -CTL3 2.18166 5.85760E+02 0.24420 1.67360E+02 -OBL -CL -CTL2 2.18166 5.85760E+02 0.24420 1.67360E+02 -OBL -CL -CTL1 2.18166 5.85760E+02 0.24420 1.67360E+02 -OSL -CL -OBL 2.19737 7.53120E+02 0.22576 1.33888E+03 -CL -OSL -CTL1 1.91288 3.34720E+02 0.22651 2.51040E+02 -CL -OSL -CTL2 1.91288 3.34720E+02 0.22651 2.51040E+02 -CL -OSL -CTL3 1.91288 3.34720E+02 0.22651 2.51040E+02 -HAL2 -CTL2 -CL 1.91114 2.76144E+02 0.21630 2.51040E+02 -HAL3 -CTL3 -CL 1.91114 2.76144E+02 0.21630 2.51040E+02 -CTL2 -CTL1 -CCL 1.88496 4.35136E+02 0.00000 0.00000E+00 -CTL2 -CTL2 -CL 1.88496 4.35136E+02 0.00000 0.00000E+00 -CTL3 -CTL2 -CL 1.88496 4.35136E+02 0.00000 0.00000E+00 -OSL -CL -CTL3 1.90241 4.60240E+02 0.23260 1.67360E+02 -OSL -CL -CTL2 1.90241 4.60240E+02 0.23260 1.67360E+02 -OHL -CL -OBL 2.14675 4.18400E+02 0.22620 1.75728E+03 -OCL -CCL -CTL1 2.05949 3.34720E+02 0.23880 4.18400E+02 -OCL -CL -CTL2 2.05949 3.34720E+02 0.23880 4.18400E+02 -OCL -CL -CTL3 2.05949 3.34720E+02 0.23880 4.18400E+02 -OCL -CL -OCL 2.16421 8.36800E+02 0.22250 5.85760E+02 -OCL -CCL -OCL 2.16421 8.36800E+02 0.22250 5.85760E+02 -OHL -CL -CTL3 1.92859 4.60240E+02 0.00000 0.00000E+00 -OHL -CL -CTL2 1.92859 4.60240E+02 0.00000 0.00000E+00 -HOL -OHL -CL 2.00713 4.60240E+02 0.00000 0.00000E+00 -OSL -CTL1 -CTL2 1.92161 6.33458E+02 0.00000 0.00000E+00 -OSL -CTL1 -CTL3 1.92161 6.33458E+02 0.00000 0.00000E+00 -OSL -CTL2 -CTL1 1.92161 6.33458E+02 0.00000 0.00000E+00 -OSL -CTL2 -CTL2 1.92161 6.33458E+02 0.00000 0.00000E+00 -OSL -CTL2 -CTL3 1.92161 6.33458E+02 0.00000 0.00000E+00 -HAL2 -CTL2 -HAL2 1.90241 2.97064E+02 0.18020 4.51872E+01 -HAL3 -CTL3 -HAL3 1.89194 2.97064E+02 0.18020 4.51872E+01 -HAL1 -CTL1 -OSL 1.91114 5.02080E+02 0.00000 0.00000E+00 -HAL2 -CTL2 -OSL 1.91114 5.02080E+02 0.00000 0.00000E+00 -HAL3 -CTL3 -OSL 1.91114 5.02080E+02 0.00000 0.00000E+00 -CTL2 -OSL -PL 2.09440 1.67360E+02 0.23300 2.92880E+02 -CTL3 -OSL -PL 2.09440 1.67360E+02 0.23300 2.92880E+02 -HOL -OHL -PL 2.00713 2.51040E+02 0.23000 3.34720E+02 -OSL -PL -OSL 1.82038 6.69440E+02 0.00000 0.00000E+00 -OSL -PL -O2L 1.94779 8.27595E+02 0.00000 0.00000E+00 -OSL -PL -OHL 1.88496 4.02501E+02 0.00000 0.00000E+00 -O2L -PL -O2L 2.09440 1.00416E+03 0.00000 0.00000E+00 -O2L -PL -OHL 1.88897 8.27595E+02 0.00000 0.00000E+00 -NTL -CTL2 -HL 1.91114 3.34720E+02 0.21300 2.25936E+02 -NTL -CTL5 -HL 1.91114 3.34720E+02 0.21300 2.25936E+02 -HL -CTL2 -HL 1.91114 2.00832E+02 0.17670 2.34304E+02 -HL -CTL5 -HL 1.91114 2.00832E+02 0.17670 2.34304E+02 -CTL2 -NTL -CTL2 1.91114 5.02080E+02 0.24660 2.17568E+02 -CTL5 -NTL -CTL2 1.91114 5.02080E+02 0.24660 2.17568E+02 -CTL5 -NTL -CTL5 1.91114 5.02080E+02 0.24660 2.17568E+02 -HL -CTL2 -CTL2 1.92161 2.79742E+02 0.21790 1.88531E+02 -HL -CTL2 -CTL3 1.92161 2.79742E+02 0.21790 1.88531E+02 -HBL -CTL1 -CCL 1.91114 4.18400E+02 0.00000 0.00000E+00 -HBL -CTL1 -CTL2 1.93732 2.92880E+02 0.00000 0.00000E+00 -HAL1 -CTL1 -CTL1 1.92161 2.88696E+02 0.21790 1.88531E+02 -HAL1 -CTL1 -CTL2 1.92161 2.88696E+02 0.21790 1.88531E+02 -HAL1 -CTL1 -CTL3 1.92161 2.88696E+02 0.21790 1.88531E+02 -HAL2 -CTL2 -CTL1 1.92161 2.21752E+02 0.21790 1.88531E+02 -HAL2 -CTL2 -CTL2 1.92161 2.21752E+02 0.21790 1.88531E+02 -HAL2 -CTL2 -CTL3 1.92161 2.89533E+02 0.21790 1.88531E+02 -HAL3 -CTL3 -CTL1 1.92161 2.79742E+02 0.21790 1.88531E+02 -HAL3 -CTL3 -CTL2 1.92161 2.89533E+02 0.21790 1.88531E+02 -HAL3 -CTL3 -CTL3 1.92161 3.13800E+02 0.21790 1.88531E+02 -NTL -CTL2 -CTL2 2.00713 5.66514E+02 0.00000 0.00000E+00 -NTL -CTL2 -CTL3 2.00713 5.66514E+02 0.00000 0.00000E+00 -HCL -NH3L -CTL1 1.91114 2.51040E+02 0.20740 1.67360E+02 -HCL -NH3L -CTL2 1.91114 2.76144E+02 0.20560 3.34720E+01 -HCL -NH3L -HCL 1.91114 3.43088E+02 0.00000 0.00000E+00 -NH3L -CTL1 -CCL 1.91986 3.65682E+02 0.00000 0.00000E+00 -NH3L -CTL1 -CTL2 1.91986 5.66514E+02 0.00000 0.00000E+00 -NH3L -CTL2 -CTL2 1.91986 5.66514E+02 0.00000 0.00000E+00 -NH3L -CTL1 -HBL 1.87623 4.30952E+02 0.00000 0.00000E+00 -NH3L -CTL2 -HAL2 1.87623 3.76560E+02 0.20836 2.92880E+02 -CTL1 -CTL1 -CTL1 1.93732 4.46433E+02 0.25610 6.69440E+01 -CTL1 -CTL1 -CTL2 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL1 -CTL1 -CTL3 1.89368 4.46433E+02 0.25610 6.69440E+01 -CTL1 -CTL2 -CTL1 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL1 -CTL2 -CTL2 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL1 -CTL2 -CTL3 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL2 -CTL1 -CTL2 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL2 -CTL1 -CTL3 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL2 -CTL2 -CTL2 1.98269 4.88273E+02 0.25610 9.33869E+01 -CTL2 -CTL2 -CTL3 2.00713 4.85344E+02 0.25610 6.69440E+01 -HOL -OHL -CTL1 1.85005 4.81160E+02 0.00000 0.00000E+00 -HOL -OHL -CTL2 1.85005 4.81160E+02 0.00000 0.00000E+00 -HOL -OHL -CTL3 1.85005 4.81160E+02 0.00000 0.00000E+00 -OHL -CTL1 -CTL2 1.92161 6.33458E+02 0.00000 0.00000E+00 -OHL -CTL2 -CTL1 1.92161 6.33458E+02 0.00000 0.00000E+00 -OHL -CTL2 -CTL2 1.92161 6.33458E+02 0.00000 0.00000E+00 -OHL -CTL2 -CTL3 1.92161 6.33458E+02 0.00000 0.00000E+00 -OHL -CTL1 -HAL1 1.90049 3.84091E+02 0.00000 0.00000E+00 -OHL -CTL2 -HAL2 1.90049 3.84091E+02 0.00000 0.00000E+00 -OHL -CTL3 -HAL3 1.90049 3.84091E+02 0.00000 0.00000E+00 -O2L -SL -O2L 1.91061 1.08784E+03 0.24500 2.92880E+02 -O2L -SL -OSL 1.71042 7.11280E+02 0.00000 0.00000E+00 -CTL2 -OSL -SL 1.90241 1.25520E+02 0.19000 2.25936E+02 -CTL3 -OSL -SL 1.90241 1.25520E+02 0.19000 2.25936E+02 -CEL1 -CEL1 -CTL2 2.15548 4.01664E+02 0.00000 0.00000E+00 -CEL1 -CEL1 -CTL3 2.15548 4.01664E+02 0.00000 0.00000E+00 -CEL2 -CEL1 -CTL2 2.19911 4.01664E+02 0.00000 0.00000E+00 -CEL2 -CEL1 -CTL3 2.18515 3.93296E+02 0.00000 0.00000E+00 -HEL1 -CEL1 -CEL1 2.08567 4.35136E+02 0.00000 0.00000E+00 -HEL1 -CEL1 -CEL2 2.05949 3.51456E+02 0.00000 0.00000E+00 -HEL1 -CEL1 -CTL2 2.02458 3.34720E+02 0.00000 0.00000E+00 -HEL1 -CEL1 -CTL3 2.04204 1.84096E+02 0.00000 0.00000E+00 -HEL2 -CEL2 -CEL1 2.10312 3.76560E+02 0.00000 0.00000E+00 -HEL2 -CEL2 -CEL2 2.10312 4.64424E+02 0.00000 0.00000E+00 -HEL2 -CEL2 -HEL2 2.07694 1.58992E+02 0.00000 0.00000E+00 -CEL1 -CTL2 -CTL2 1.95826 2.67776E+02 0.00000 0.00000E+00 -CEL1 -CTL2 -CTL3 1.95826 2.67776E+02 0.00000 0.00000E+00 -HAL2 -CTL2 -CEL1 1.94604 3.76560E+02 0.00000 0.00000E+00 -HAL3 -CTL3 -CEL1 1.94604 3.51456E+02 0.00000 0.00000E+00 -CEL1 -CTL2 -CEL1 1.98968 2.51040E+02 0.00000 0.00000E+00 -Proper dihedrals - -CN8 -ON2 - 0.00000-4.18400E-01 3 - -CN7 -CN8 - 0.00000 8.36800E-01 3 - -CN8 -NN6 - 0.00000 4.18400E-01 3 -CN7 -ON6 -CN8B -HN8 0.00000 8.15880E-01 1 -ON6 -CN8B -CN8 -HN8 0.00000 8.15880E-01 1 -HN7 -CN7 -ON6 -CN8B 0.00000 8.15880E-01 3 -CN8B -CN8 -CN7 -HN7 0.00000 8.15880E-01 3 -HN8 -CN8B -CN8 -HN8 0.00000 8.15880E-01 3 -HN8 -CN8B -CN8 -CN7 0.00000 8.15880E-01 3 -CN8B -CN7 -ON6 -CN8B 0.00000 2.09200E+00 -5 -CN8B -CN7 -ON6 -CN8B 3.14159 4.18400E-01 -3 -CN8B -CN7 -ON6 -CN8B 0.00000 2.09200E+00 1 -CN8B -CN8 -CN7 -ON5 0.00000 1.67360E+00 -5 -CN8B -CN8 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0.00000 0.00000E+00 3 -CN7 -CN7 -CN7B -ON5 0.00000 0.00000E+00 3 -ON6B -CN7B -CN7B -ON5 0.00000 0.00000E+00 3 -ON5 -CN7B -CN7 -ON2 0.00000 0.00000E+00 3 -ON5 -CN7 -CN7B -ON2 0.00000 0.00000E+00 3 -ON5 -CN7B -CN7 -ON5 0.00000 0.00000E+00 3 -HN7 -CN7B -ON5 -HN5 0.00000 0.00000E+00 3 -HN5 -ON5 -CN7B -CN7B 3.14159 0.00000E+00 -6 -HN5 -ON5 -CN7B -CN7B 0.00000 3.34720E+00 -3 -HN5 -ON5 -CN7B -CN7B 3.14159 0.00000E+00 -2 -HN5 -ON5 -CN7B -CN7B 3.14159 0.00000E+00 1 -HN5 -ON5 -CN7B -CN7 0.00000 1.25520E+00 -3 -HN5 -ON5 -CN7B -CN7 0.00000 0.00000E+00 1 -ON6 -CN7B -CN7C -ON5 0.00000 0.00000E+00 3 -CN7B -CN7C -ON5 -HN5 0.00000 0.00000E+00 3 -CN7 -CN7C -ON5 -HN5 0.00000 0.00000E+00 3 -HN7 -CN7B -CN7C -ON5 0.00000 0.00000E+00 3 -CN7 -CN7 -CN7C -ON5 0.00000 0.00000E+00 3 -HN7 -CN7C -ON5 -HN5 0.00000 0.00000E+00 3 -ON5 -CN7C -CN7 -HN7 0.00000 0.00000E+00 3 -ON5 -CN7C -CN7 -ON2 0.00000 0.00000E+00 3 - -CTL1 -OHL - 0.00000 5.85760E-01 3 - -CTL2 -OHL - 0.00000 5.85760E-01 3 - -CTL3 -OHL - 0.00000 5.85760E-01 3 -OCL -CCL -CTL1 -NH3L 3.14159 1.33888E+01 2 -OBL -CL -CTL2 -HAL2 3.14159 0.00000E+00 6 -OBL -CL -CTL3 -HAL3 3.14159 0.00000E+00 6 -OSL -CL -CTL2 -HAL2 3.14159 0.00000E+00 6 -OSL -CL -CTL3 -HAL3 3.14159 0.00000E+00 6 -OBL -CL -OSL -CTL1 3.14159 4.03756E+00 -1 -OBL -CL -OSL -CTL1 3.14159 1.61084E+01 2 -OBL -CL -OSL -CTL2 3.14159 4.03756E+00 -1 -OBL -CL -OSL -CTL2 3.14159 1.61084E+01 2 -OBL -CL -OSL -CTL3 3.14159 4.03756E+00 -1 -OBL -CL -OSL -CTL3 3.14159 1.61084E+01 2 - -CL -OSL - 3.14159 8.57720E+00 2 - -CTL1 -CCL - 3.14159 2.09200E-01 6 - -CTL2 -CL - 3.14159 2.09200E-01 6 - -CTL3 -CL - 3.14159 2.09200E-01 6 - -CL -OHL - 3.14159 8.57720E+00 2 -HAL2 -CTL2 -CL -OHL 3.14159 0.00000E+00 6 -HAL3 -CTL3 -CL -OHL 3.14159 0.00000E+00 6 -OSL -PL -OSL -CTL2 3.14159 5.02080E+00 -1 -OSL -PL -OSL -CTL2 3.14159 4.18400E-01 -2 -OSL -PL -OSL -CTL2 3.14159 4.18400E-01 3 -O2L -PL -OSL -CTL2 0.00000 4.18400E-01 3 -OSL -PL -OSL -CTL3 3.14159 5.02080E+00 -1 -OSL -PL -OSL -CTL3 3.14159 4.18400E-01 -2 -OSL -PL -OSL -CTL3 3.14159 4.18400E-01 3 -O2L -PL -OSL -CTL3 0.00000 4.18400E-01 3 -OHL -PL -OSL -CTL2 0.00000 3.97480E+00 -2 -OHL -PL -OSL -CTL2 0.00000 2.09200E+00 3 -OHL -PL -OSL -CTL3 0.00000 3.97480E+00 -2 -OHL -PL -OSL -CTL3 0.00000 2.09200E+00 3 - -OHL -PL - 0.00000 1.25520E+00 3 - -CTL1 -OSL - 0.00000 0.00000E+00 3 - -CTL2 -OSL - 0.00000 0.00000E+00 3 - -CTL3 -OSL - 0.00000 0.00000E+00 3 -CTL3 -CTL2 -OSL -CL 3.14159 2.92880E+00 1 -CTL2 -CTL2 -OSL -CL 3.14159 2.92880E+00 1 -CTL3 -CTL1 -OSL -CL 3.14159 2.92880E+00 1 -CTL2 -CTL1 -OSL -CL 3.14159 2.92880E+00 1 -CTL1 -CTL2 -CL -OSL 3.14159-6.27600E-01 -1 -CTL1 -CTL2 -CL -OSL 3.14159 2.21752E+00 2 -CTL3 -CTL2 -CL -OSL 3.14159-6.27600E-01 -1 -CTL3 -CTL2 -CL -OSL 3.14159 2.21752E+00 2 -CTL3 -CTL1 -CTL2 -OSL 0.00000 2.34304E-01 -4 -CTL3 -CTL1 -CTL2 -OSL 3.14159 5.48104E-01 -3 -CTL3 -CTL1 -CTL2 -OSL 0.00000 1.05018E+00 -2 -CTL3 -CTL1 -CTL2 -OSL 3.14159 9.28848E-01 1 -CTL2 -CTL1 -CTL2 -OSL 0.00000 2.34304E-01 -4 -CTL2 -CTL1 -CTL2 -OSL 3.14159 5.48104E-01 -3 -CTL2 -CTL1 -CTL2 -OSL 0.00000 1.05018E+00 -2 -CTL2 -CTL1 -CTL2 -OSL 3.14159 9.28848E-01 1 -CTL3 -CTL2 -CTL2 -OSL 0.00000 2.34304E-01 -4 -CTL3 -CTL2 -CTL2 -OSL 3.14159 5.48104E-01 -3 -CTL3 -CTL2 -CTL2 -OSL 0.00000 1.05018E+00 -2 -CTL3 -CTL2 -CTL2 -OSL 3.14159 9.28848E-01 1 -CTL2 -CTL2 -CTL2 -OSL 0.00000 2.34304E-01 -4 -CTL2 -CTL2 -CTL2 -OSL 3.14159 5.48104E-01 -3 -CTL2 -CTL2 -CTL2 -OSL 0.00000 1.05018E+00 -2 -CTL2 -CTL2 -CTL2 -OSL 3.14159 9.28848E-01 1 -CTL2 -CTL2 -CL -OSL 0.00000 2.51040E-01 -4 -CTL2 -CTL2 -CL -OSL 3.14159 4.43504E-01 -3 -CTL2 -CTL2 -CL -OSL 3.14159 1.83678E+00 -2 -CTL2 -CTL2 -CL -OSL 0.00000 6.40152E-01 1 -CTL2 -CTL2 -CL -OBL 3.14159 8.36800E-02 -4 -CTL2 -CTL2 -CL -OBL 3.14159 1.04600E-01 2 -CTL3 -CTL2 -CTL2 -CL 0.00000 4.10032E-01 -4 -CTL3 -CTL2 -CTL2 -CL 3.14159 1.28449E+00 -3 -CTL3 -CTL2 -CTL2 -CL 0.00000 2.76981E+00 -2 -CTL3 -CTL2 -CTL2 -CL 0.00000 2.17150E+00 1 -CTL2 -CTL2 -CTL2 -CL 0.00000 4.10032E-01 -4 -CTL2 -CTL2 -CTL2 -CL 3.14159 1.28449E+00 -3 -CTL2 -CTL2 -CTL2 -CL 0.00000 2.76981E+00 -2 -CTL2 -CTL2 -CTL2 -CL 0.00000 2.17150E+00 1 - -CTL2 -NTL - 0.00000 1.08784E+00 3 - -CTL5 -NTL - 0.00000 9.62320E-01 3 - -CTL1 -NH3L - 0.00000 4.18400E-01 3 - -CTL2 -NH3L - 0.00000 4.18400E-01 3 -NH3L -CTL2 -CTL2 -OHL 3.14159 2.92880E+00 1 -NH3L -CTL2 -CTL2 -OSL 3.14159 2.92880E+00 1 -NTL -CTL2 -CTL2 -OHL 3.14159 1.79912E+01 -1 -NTL -CTL2 -CTL2 -OHL 3.14159-1.67360E+00 3 -NTL -CTL2 -CTL2 -OSL 3.14159 1.38072E+01 -1 -NTL -CTL2 -CTL2 -OSL 3.14159-1.67360E+00 3 - -CTL1 -CTL1 - 0.00000 8.36800E-01 3 - -CTL1 -CTL2 - 0.00000 8.36800E-01 3 - -CTL1 -CTL3 - 0.00000 8.36800E-01 3 - -CTL2 -CTL2 - 0.00000 7.94960E-01 3 - -CTL2 -CTL3 - 0.00000 6.69440E-01 3 - -CTL3 -CTL3 - 0.00000 6.38060E-01 3 -CTL3 -CTL2 -CTL2 -CTL3 0.00000 1.59787E-01 -2 -CTL3 -CTL2 -CTL2 -CTL3 3.14159 1.32968E-01 6 -CTL2 -CTL2 -CTL2 -CTL3 0.00000 6.29734E-01 -2 -CTL2 -CTL2 -CTL2 -CTL3 3.14159 3.40285E-01 -3 -CTL2 -CTL2 -CTL2 -CTL3 0.00000 4.52876E-01 -4 -CTL2 -CTL2 -CTL2 -CTL3 0.00000 8.53159E-01 5 -CTL2 -CTL2 -CTL2 -CTL2 0.00000 2.69868E-01 -2 -CTL2 -CTL2 -CTL2 -CTL2 3.14159 6.26554E-01 -3 -CTL2 -CTL2 -CTL2 -CTL2 0.00000 3.95723E-01 -4 -CTL2 -CTL2 -CTL2 -CTL2 0.00000 4.70742E-01 5 -HAL3 -CTL3 -OSL -SL 0.00000 0.00000E+00 3 -CTL2 -OSL -SL -O2L 0.00000 0.00000E+00 3 -CTL3 -OSL -SL -O2L 0.00000 0.00000E+00 3 -HEL1 -CEL1 -CEL1 -HEL1 3.14159 4.18400E+00 2 -CTL3 -CEL1 -CEL1 -HEL1 3.14159 4.18400E+00 2 - -CEL1 -CEL1 - 3.14159 1.88280E+00 -1 - -CEL1 -CEL1 - 3.14159 3.55640E+01 2 - -CEL2 -CEL2 - 3.14159 2.05016E+01 2 -CTL2 -CEL1 -CEL2 -HEL2 3.14159 2.17568E+01 2 -CTL3 -CEL1 -CEL2 -HEL2 3.14159 2.17568E+01 2 -HEL1 -CEL1 -CEL2 -HEL2 3.14159 2.17568E+01 2 -CEL1 -CEL1 -CTL2 -HAL2 3.14159 1.25520E+00 3 -CEL1 -CEL1 -CTL3 -HAL3 3.14159 1.25520E+00 3 -CEL1 -CEL1 -CTL2 -CTL3 3.14159 3.76560E+00 -1 -CEL1 -CEL1 -CTL2 -CTL3 3.14159 8.36800E-01 2 -CEL1 -CEL1 -CTL2 -CTL2 3.14159 2.51040E+00 1 -CEL1 -CTL2 -CTL2 -CTL3 1.57080 1.25520E+00 -1 -CEL1 -CTL2 -CTL2 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-2 -CEL1 -CEL1 -CTL2 -CEL1 3.14159 1.25520E+00 -3 -CEL1 -CEL1 -CTL2 -CEL1 0.00000 8.36800E-01 4 -Improper dihedrals -HN2 - - -NN2 0.00000 8.36800E+00 -NN2B -CN4 -CN5 -HN2 0.00000 5.85760E+01 -NN2G -CN4 -CN1 -HN2 0.00000 6.69440E+00 -HN1 - - -NN1 0.00000 3.34720E+01 -NN1 -CN2 -HN1 -HN1 0.00000 5.02080E+01 -CN1 - - -ON1 0.00000 7.53120E+02 -CN1T - - -ON1 0.00000 7.53120E+02 -CN1 -NN2G -CN5G -ON1 0.00000 7.53120E+02 -CN1T -NN2B -NN2U -ON1 0.00000 9.20480E+02 -CN1 -NN2U -CN3T -ON1 0.00000 7.53120E+02 -CN1 - - -ON1C 0.00000 6.69440E+02 -CN2 - - -NN1 0.00000 7.53120E+02 -CN2 -NN3G -NN2G -NN1 0.00000 3.34720E+02 -CN2 -NN3A -CN5 -NN1 0.00000 3.34720E+02 -CN2 -NN3 -CN3 -NN1 0.00000 5.02080E+02 -CN4 -NN2G -NN3I -HN3 0.00000 3.26352E+02 -CN9 - - -CN3T 0.00000 1.17152E+02 -CN3 -CN3C -CN8 -HN6 0.00000 1.25520E+02 -HN3B - - -CN3 0.00000 1.25520E+02 -HN3B - - -CN3A 0.00000 1.08784E+02 -HN3B - - -CN3B 0.00000 1.08784E+02 -HN2 -CN3 -CN3B -NN2 0.00000 4.18400E+02 -HN1 -HN1 -CN1A -NN1 0.00000-4.18400E+01 -ON1 - - -CN1A 0.00000 3.34720E+02 -HN3 - - -CN3C 0.00000 4.43504E+02 -HN6 - - -CN3C 0.00000 4.43504E+02 -HN8 -CN3 -CN3 -CN8 0.00000 1.50624E+02 -HR1 -NR1 -NR2 -CPH2 0.00000 4.18400E+00 -HR1 -NR2 -NR1 -CPH2 0.00000 4.18400E+00 -HR3 -CPH1 -NR1 -CPH1 0.00000 4.18400E+00 -HR3 -CPH1 -NR2 -CPH1 0.00000 4.18400E+00 -HR3 -NR1 -CPH1 -CPH1 0.00000 4.18400E+00 -HR3 -NR2 -CPH1 -CPH1 0.00000 4.18400E+00 -NR1 -CPH1 -CPH2 -CN7B 0.00000 5.02080E+00 -NR1 -CPH2 -CPH1 -CN7B 0.00000 5.02080E+00 -OBL - - -CL 0.00000 8.36800E+02 -HEL2 -HEL2 -CEL2 -CEL2 0.00000 2.51040E+01 -OCL - - -CL 0.00000 8.03328E+02 -OCL - - -CCL 0.00000 8.03328E+02 -Atom types -# -# Definition of the atom types -# -# This file contains the definition of AMBER atom types in terms of number and -# type of neighbor atoms. -# -# Note that the order in which the definitions are given is important. -# For each atom the last applicable entry in this file will be used, i.e. -# atom type definitions are given in increasing specificity. -# -# Atomic number increased by 200 means singly protonated -# 400 doubly -# 600 triply -# 800 un-protonated -# 1000 one non-hydrogen -# 2000 two non-hydrogens -# 3000 three non-hydrogens -# 4000 four non-hydrogens -# -# Atom number 3500 would signify any unprotonated atom with three non-hydrogens -# -# -# Each entry contains: -# -# 1 a4 atom type name -# -# 2 i7 atomic number -# -# 3 i3 atom saturation : 0 = undetermined, always applies -# 1 = aliphatic; -# 2 = double bond; -# 3 = aromatic; -# -# 4 i5 aliphatic ring : -1 = not in aliphatic ring -# 0 = any -# 1 = in at least one aliphatic ring -# 3 = in 3-membered aliphatic ring -# 4 = in 4-membered aliphatic ring -# 5 = in 5-membered aliphatic ring -# 6 = in 6-membered aliphatic ring -# 56 = junction 5 & 6 membered aliphatic rings -# 66 = junction two 6 membered aliphatic rings -# -# 5 i5 aromatic ring : -1 = not in aromatic ring -# 0 = any -# 1 = in at least one aromatic ring -# 5 = in 5-membered aromatic ring -# 6 = in 6-membered aromatic ring -# 56 = junction 5 & 6 membered aromatic rings -# 66 = junction two 6 membered aromatic rings -# 666 = junction three 6 membered aromatic rings -# -# 6 i3 number of neighbors : -1 = no neighbors -# 0 = any number of neighbors -# -# 7 i7 atom num neighbor 1 -# -# 8 i3 num n1 neighbors 0 = any number of neighbors -# -# 9 i7 atom num neighb n11 -# -# 10 i7 atom num neighb n12 -# -# 11 i7 atom num neighb n13 -# -# 12 i7 atom num neighbor 2 -# -# 13 i3 num n2 neighbors 0 = any number of neighbors -# -# 14 i7 atom num neighb n21 -# -# 15 i7 atom num neighb n22 -# -# 16 i7 atom num neighb n23 -# -# 17 i7 atom num neighbor 3 -# -# 18 i3 num n3 neighbors 0 = any number of neighbors -# -# 19 i7 atom num neighb n31 -# -# 20 i7 atom num neighb n32 -# -# 21 i7 atom num neighb n33 -# -# -End diff --git a/src/data/charmm_s/par_all27_prot_lipid.par b/src/data/charmm_s/par_all27_prot_lipid.par deleted file mode 100644 index dd5e65a..0000000 --- a/src/data/charmm_s/par_all27_prot_lipid.par +++ /dev/null @@ -1,1640 +0,0 @@ -CHARMM22 July, 2003 standard Proteins and Lipids parameter file for ARGOS 7.0 -Electrostatic 1-4 scaling factor 1.000000 -Relative dielectric constant 1.000000 -Parameters epsilon R* -Atoms -C 12.01100 4.60240E-01 2.00000E-01 1 1111111111 - 6 4.60240E-01 2.00000E-01 -CA 12.01100 2.92880E-01 1.99240E-01 1 1111111111 - 6 2.92880E-01 1.99240E-01 -CC 12.01100 2.92880E-01 2.00000E-01 1 1111111111 - 6 2.92880E-01 2.00000E-01 -CD 12.01100 2.92880E-01 2.00000E-01 1 1111111111 - 6 2.92880E-01 2.00000E-01 -CE1 12.01100 2.84512E-01 2.09000E-01 1 1111111111 - 6 2.84512E-01 2.09000E-01 -CE2 12.01100 2.67776E-01 2.08000E-01 1 1111111111 - 6 2.67776E-01 2.08000E-01 -CM 12.01100 4.60240E-01 2.10000E-01 1 1111111111 - 6 4.60240E-01 2.10000E-01 -CP1 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CP2 12.01100 2.30120E-01 2.17500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CP3 12.01100 2.30120E-01 2.17500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CPA 12.01100 3.76560E-01 1.80000E-01 1 1111111111 - 6 3.76560E-01 1.80000E-01 -CPB 12.01100 3.76560E-01 1.80000E-01 1 1111111111 - 6 3.76560E-01 1.80000E-01 -CPH1 12.01100 2.09200E-01 1.80000E-01 1 1111111111 - 6 2.09200E-01 1.80000E-01 -CPH2 12.01100 2.09200E-01 1.80000E-01 1 1111111111 - 6 2.09200E-01 1.80000E-01 -CPM 12.01100 3.76560E-01 1.80000E-01 1 1111111111 - 6 3.76560E-01 1.80000E-01 -CPT 12.01100 3.76560E-01 1.80000E-01 1 1111111111 - 6 3.76560E-01 1.90000E-01 -CS 12.01100 4.60240E-01 2.20000E-01 1 1111111111 - 6 4.60240E-01 2.20000E-01 -CST 12.01100 2.42672E-01 1.56300E-01 1 1111111111 - 6 2.42672E-01 1.56300E-01 -CT1 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CT2 12.01100 2.30120E-01 2.17500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CT3 12.01100 3.34720E-01 2.06000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CY 12.01100 2.92880E-01 1.99240E-01 1 1111111111 - 6 2.92880E-01 1.99240E-01 -CT 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CT1x 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CT2x 12.01100 2.34304E-01 2.01000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CT3x 12.01100 3.26352E-01 2.04000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -H 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HA 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HE1 1.00800 1.29704E-01 1.25000E-01 1 1111111111 - 1 1.29704E-01 1.25000E-01 -HE2 1.00800 1.08784E-01 1.26000E-01 1 1111111111 - 1 1.08784E-01 1.26000E-01 -HB 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HC 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HP 1.00800 1.25520E-01 1.35820E-01 1 1111111111 - 1 1.25520E-01 1.35820E-01 -HR1 1.00800 1.92464E-01 9.00000E-02 1 1111111111 - 1 1.92464E-01 9.00000E-02 -HR2 1.00800 1.92464E-01 7.00000E-02 1 1111111111 - 1 1.92464E-01 7.00000E-02 -HR3 1.00800 3.26352E-02 1.46800E-01 1 1111111111 - 1 3.26352E-02 1.46800E-01 -HS 1.00800 4.18400E-01 4.50000E-02 1 1111111111 - 1 4.18400E-01 4.50000E-02 -HT 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HA1 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HA2 1.00800 1.17152E-01 1.34000E-01 1 1111111111 - 1 1.17152E-01 1.34000E-01 -HA3 1.00800 1.00416E-01 1.34000E-01 1 1111111111 - 1 1.00416E-01 1.34000E-01 -N 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 4.18400E-04 1.85000E-01 -NC2 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NH1 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.55000E-01 -NH2 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NH3 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NP 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NPH 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NR1 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NR2 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NR3 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NY 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -O 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.40000E-01 -OB 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.40000E-01 -OC 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -OH1 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -OM 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -OS 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -OST 15.99900 6.90360E-01 1.69200E-01 1 1111111111 - 8 6.90360E-01 1.69200E-01 -OT 15.99900 6.36386E-01 1.76820E-01 1 1111111111 - 8 6.36386E-01 1.76820E-01 -S 32.06000 1.88280E+00 2.00000E-01 1 1111111111 - 16 1.88280E+00 2.00000E-01 -SM 32.06000 1.58992E+00 1.97500E-01 1 1111111111 - 16 1.58992E+00 1.97500E-01 -SS 32.06000 1.96648E+00 2.20000E-01 1 1111111111 - 16 1.96648E+00 2.20000E-01 -SOD 22.98977 1.96230E-01 1.36375E-01 1 1111111111 - 11 1.96230E-01 1.36375E-01 -POT 39.10200 3.64008E-01 1.76375E-01 1 1111111111 - 19 3.64008E-01 1.76375E-01 -CLA 35.45000 6.27600E-01 2.27000E-01 1 1111111111 - 17 6.27600E-01 2.27000E-01 -CAL 40.08000 5.02080E-01 1.36700E-01 1 1111111111 - 20 5.02080E-01 1.36700E-01 -MG 24.30500 6.27600E-02 1.18500E-01 1 1111111111 - 12 6.27600E-02 1.18500E-01 -CES 132.90000 7.94960E-01 2.10000E-01 1 1111111111 - 55 7.94960E-01 2.10000E-01 -ZN 65.37000 1.04600E+00 1.09000E-01 1 1111111111 - 30 1.04600E+00 1.09000E-01 -FE 55.84700 0.00000E+00 6.50000E-02 1 1111111111 - 26 0.00000E+00 6.50000E-02 -HE 4.00260 8.89937E-02 1.48000E-01 1 1111111111 - 2 8.89937E-02 1.48000E-01 -NE 20.17970 3.59824E-01 1.53000E-01 1 1111111111 - 10 3.59824E-01 1.53000E-01 -CLAL 35.45300 1.25520E-01 1.90820E-01 1 1111111111 - 17 1.25520E-01 1.90820E-01 -DUM 0.00000 0.00000E+00 0.00000E+00 1 1111111111 - 0 0.00000E+00 0.00000E+00 -CAP 12.01100 2.92880E-01 1.99240E-01 1 1111111111 - 6 2.92880E-01 1.99240E-01 -FA 18.99800 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -CN 12.01100 8.36800E-01 1.75000E-01 1 1111111111 - 6 8.36800E-01 1.75000E-01 -NC 14.00700 2.51040E+00 1.85000E-01 1 1111111111 - 7 2.51040E+00 1.85000E-01 -OCA 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.40000E-01 -COA 12.01100 4.60240E-01 2.00000E-01 1 1111111111 - 6 4.60240E-01 2.00000E-01 -CF1 12.01100 2.51040E-01 1.90000E-01 1 1111111111 - 6 2.51040E-01 1.90000E-01 -CF2 12.01100 1.75728E-01 2.05000E-01 1 1111111111 - 6 1.75728E-01 2.05000E-01 -CF3 12.01100 8.36800E-02 2.30000E-01 1 1111111111 - 6 8.36800E-02 2.30000E-01 -HF1 1.00800 1.17152E-01 1.32000E-01 1 1111111111 - 1 1.17152E-01 1.32000E-01 -HF2 1.00800 1.25520E-01 1.30000E-01 1 1111111111 - 1 1.25520E-01 1.30000E-01 -F1 18.99800 5.64840E-01 1.63000E-01 1 1111111111 - 8 5.64840E-01 1.63000E-01 -F2 18.99800 4.39320E-01 1.63000E-01 1 1111111111 - 8 4.39320E-01 1.63000E-01 -F3 18.99800 4.05848E-01 1.60000E-01 1 1111111111 - 8 4.05848E-01 1.60000E-01 -C3 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 8.36800E-02 2.27500E-01 -CC1A 12.01100 2.84512E-01 2.09000E-01 1 1111111111 - 6 2.84512E-01 2.09000E-01 -CC1B 12.01100 2.84512E-01 2.09000E-01 1 1111111111 - 6 2.84512E-01 2.09000E-01 -CC2 12.01100 2.67776E-01 2.08000E-01 1 1111111111 - 6 2.67776E-01 2.08000E-01 -NS1 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NS2 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -HOL 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HAL1 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HAL2 1.00800 1.17152E-01 1.34000E-01 1 1111111111 - 1 1.17152E-01 1.34000E-01 -HAl3 1.00800 1.00416E-01 1.34000E-01 1 1111111111 - 1 1.00416E-01 1.34000E-01 -HBL 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HCL 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HL 1.00800 1.92464E-01 7.00000E-02 1 1111111111 - 1 1.92464E-01 7.00000E-02 -HEL1 1.00800 1.29704E-01 1.25000E-01 1 1111111111 - 1 1.29704E-01 1.25000E-01 -HEL2 1.00800 1.08784E-01 1.26000E-01 1 1111111111 - 1 1.08784E-01 1.26000E-01 -CL 12.01100 2.92880E-01 2.00000E-01 1 1111111111 - 6 2.92880E-01 2.00000E-01 -CCL 12.01100 2.92880E-01 2.00000E-01 1 1111111111 - 6 2.92880E-01 2.00000E-01 -CTL1 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CTL2 12.01100 2.34304E-01 2.01000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CTL3 12.01100 3.26352E-01 2.04000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CTL5 12.01100 3.34720E-01 2.06000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CEL1 12.01100 2.84512E-01 2.09000E-01 1 1111111111 - 6 2.84512E-01 2.09000E-01 -CEL2 12.01100 2.67776E-01 2.08000E-01 1 1111111111 - 6 2.67776E-01 2.08000E-01 -OBL 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.40000E-01 -OCL 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -O2L 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -OHL 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -OSL 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -NH3L 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NTL 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -SL 32.06000 1.96648E+00 2.10000E-01 1 1111111111 - 16 1.96648E+00 2.10000E-01 -PL 30.97400 2.44764E+00 2.15000E-01 1 1111111111 - 15 2.44764E+00 2.15000E-01 -Cross -Bonds -NH2 -CT1 0.14550 2.00832E+05 -CST -OST 0.11600 7.84885E+05 -SS -FE 0.23200 2.09200E+05 -C -C 0.13350 5.02080E+05 -CA -CA 0.13750 2.55224E+05 -CE1 -CE1 0.13400 3.68192E+05 -CE1 -CE2 0.13420 4.18400E+05 -CE1 -CT2 0.15020 3.05432E+05 -CE1 -CT3 0.15040 3.20494E+05 -CE2 -CE2 0.13300 4.26768E+05 -CP1 -C 0.14900 2.09200E+05 -CP1 -CC 0.14900 2.09200E+05 -CP1 -CD 0.14900 1.67360E+05 -CP2 -CP1 0.15270 1.86188E+05 -CP2 -CP2 0.15370 1.86188E+05 -CP3 -CP2 0.15370 1.86188E+05 -CPB -CE1 0.13800 3.76560E+05 -CPB -CPA 0.14432 2.50873E+05 -CPB -CPB 0.13464 2.85098E+05 -CPH1 -CPH1 0.13600 3.43088E+05 -CPM -CPA 0.13716 3.01248E+05 -CPT -CA 0.13680 2.55224E+05 -CPT -CPT 0.14000 3.01248E+05 -CT1 -C 0.14900 2.09200E+05 -CT1 -CC 0.15220 1.67360E+05 -CT1 -CD 0.15220 1.67360E+05 -CT1 -CT1 0.15000 1.86188E+05 -CT2 -C 0.14900 2.09200E+05 -CT2 -CA 0.14900 1.92464E+05 -CT2 -CC 0.15220 1.67360E+05 -CT2 -CD 0.15220 1.67360E+05 -CT2 -CPB 0.14900 1.92464E+05 -CT2 -CPH1 0.15000 1.92154E+05 -CT2 -CT1 0.15380 1.86188E+05 -CT2 -CT2 0.15300 1.86188E+05 -CT3 -C 0.14900 2.09200E+05 -CT3 -CA 0.14900 1.92464E+05 -CT3 -CC 0.15220 1.67360E+05 -CT3 -CD 0.15220 1.67360E+05 -CT3 -CPB 0.14900 1.92464E+05 -CT3 -CPH1 0.15000 1.92154E+05 -CT3 -CS 0.15310 1.58992E+05 -CT3 -CT1 0.15380 1.86188E+05 -CT3 -CT2 0.15280 1.86188E+05 -CT3 -CT3 0.15300 1.86188E+05 -CY -CA 0.13650 2.92880E+05 -CY -CPT 0.14400 2.92880E+05 -CY -CT2 0.15100 1.92464E+05 -FE -CM 0.19000 2.15894E+05 -FE -CPM 0.33814 0.00000E+00 -H -CD 0.11100 2.76144E+05 -HA -CA 0.10830 2.84512E+05 -HA -CC 0.11000 2.65374E+05 -HA -CP2 0.11110 2.58571E+05 -HA -CP3 0.11110 2.58571E+05 -HA -CPM 0.10900 3.07608E+05 -HA -CS 0.11110 2.51040E+05 -HA -CT1 0.11110 2.58571E+05 -HA -CT2 0.11110 2.58571E+05 -HA -CT3 0.11110 2.69450E+05 -HA -CY 0.10800 2.76144E+05 -HE1 -CE1 0.11000 3.01666E+05 -HE2 -CE2 0.11000 3.05432E+05 -HB -CP1 0.10800 2.76144E+05 -HB -CT1 0.10800 2.76144E+05 -HB -CT2 0.10800 2.76144E+05 -HB -CT3 0.10800 2.76144E+05 -HP -CA 0.10800 2.84512E+05 -HP -CY 0.10800 2.92880E+05 -HR1 -CPH1 0.10830 3.13800E+05 -HR1 -CPH2 0.10900 2.84512E+05 -HR2 -CPH2 0.10700 2.78654E+05 -HR3 -CPH1 0.10830 3.05432E+05 -HT -HT 0.15139 0.00000E+00 -N -C 0.13000 2.17568E+05 -N -CP1 0.14340 2.67776E+05 -N -CP3 0.14550 2.67776E+05 -NC2 -C 0.13650 3.87438E+05 -NC2 -CT2 0.14900 2.18405E+05 -NC2 -CT3 0.14900 2.18405E+05 -NC2 -HC 0.10000 3.80744E+05 -NH1 -C 0.13450 3.09616E+05 -NH1 -CT1 0.14300 2.67776E+05 -NH1 -CT2 0.14300 2.67776E+05 -NH1 -CT3 0.14300 2.67776E+05 -NH1 -H 0.09970 3.68192E+05 -NH1 -HC 0.09800 3.38904E+05 -NH2 -CC 0.13600 3.59824E+05 -NH2 -CT2 0.14550 2.00832E+05 -NH2 -CT3 0.14550 2.00832E+05 -NH2 -H 0.10000 4.01664E+05 -NH2 -HC 0.10000 3.84928E+05 -NH3 -CT1 0.14800 1.67360E+05 -NH3 -CT2 0.14800 1.67360E+05 -NH3 -CT3 0.14800 1.67360E+05 -NH3 -HC 0.10400 3.37230E+05 -NP -CP1 0.14850 2.67776E+05 -NP -CP3 0.15020 2.67776E+05 -NP -HC 0.10060 3.84928E+05 -NPH -CPA 0.13757 3.15641E+05 -NPH -FE 0.19580 2.26103E+05 -NR1 -CPH1 0.13800 3.34720E+05 -NR1 -CPH2 0.13600 3.34720E+05 -NR1 -H 0.10000 3.89949E+05 -NR2 -CPH1 0.13800 3.34720E+05 -NR2 -CPH2 0.13200 3.34720E+05 -NR2 -FE 0.22000 5.43920E+04 -NR3 -CPH1 0.13700 3.17984E+05 -NR3 -CPH2 0.13200 3.17984E+05 -NR3 -H 0.10000 3.79070E+05 -NY -CA 0.13700 2.25936E+05 -NY -CPT 0.13750 2.25936E+05 -NY -H 0.09760 3.89112E+05 -O -C 0.12300 5.18816E+05 -O -CC 0.12300 5.43920E+05 -OB -CC 0.12200 6.27600E+05 -OB -CD 0.12200 6.27600E+05 -OC -CA 0.12600 4.39320E+05 -OC -CC 0.12600 4.39320E+05 -OC -CT2 0.13300 3.76560E+05 -OC -CT3 0.13300 3.76560E+05 -OH1 -CA 0.14110 2.79742E+05 -OH1 -CD 0.14000 1.92464E+05 -OH1 -CT1 0.14200 3.58150E+05 -OH1 -CT2 0.14200 3.58150E+05 -OH1 -CT3 0.14200 3.58150E+05 -OH1 -H 0.09600 4.56056E+05 -OM -CM 0.11280 9.33032E+05 -OM -FE 0.18000 2.09200E+05 -OM -OM 0.12300 5.02080E+05 -OS -CD 0.13340 1.25520E+05 -OS -CT3 0.14300 2.84512E+05 -OT -HT 0.09572 3.76560E+05 -S -CT2 0.18180 1.65686E+05 -S -CT3 0.18160 2.00832E+05 -S -HS 0.13250 2.30120E+05 -SM -CT2 0.18160 1.79075E+05 -SM -CT3 0.18160 1.79075E+05 -SM -SM 0.20290 1.44766E+05 -SS -CS 0.18360 1.71544E+05 -CTL3 -CL 0.15220 1.67360E+05 -CTL2 -CL 0.15220 1.67360E+05 -CTL1 -CL 0.15220 1.67360E+05 -CTL1 -CCL 0.15220 1.67360E+05 -OBL -CL 0.12200 6.27600E+05 -OCL -CL 0.12600 4.39320E+05 -OCL -CCL 0.12600 4.39320E+05 -OSL -CL 0.13340 1.25520E+05 -OHL -CL 0.14000 1.92464E+05 -HOL -OHL 0.09600 4.56056E+05 -CTL1 -HAL1 0.11110 2.58571E+05 -CTL1 -HBL 0.10800 2.76144E+05 -CTL2 -HAL2 0.11110 2.58571E+05 -CTL3 -HAL3 0.11110 2.69450E+05 -CTL3 -OSL 0.14300 2.84512E+05 -CTL2 -OSL 0.14300 2.84512E+05 -CTL1 -OSL 0.14300 2.84512E+05 -OSL -PL 0.16000 2.25936E+05 -O2L -PL 0.14800 4.85344E+05 -OHL -PL 0.15900 1.98322E+05 -NH3L -HCL 0.10400 3.43088E+05 -NH3L -CTL1 0.14800 1.67360E+05 -NH3L -CTL2 0.15100 2.18405E+05 -NTL -CTL2 0.15100 1.79912E+05 -NTL -CTL5 0.15100 1.79912E+05 -CTL5 -HL 0.10800 2.51040E+05 -CTL2 -HL 0.10800 2.51040E+05 -CTL1 -CTL1 0.15000 1.86188E+05 -CTL1 -CTL2 0.15380 1.86188E+05 -CTL1 -CTL3 0.15380 1.86188E+05 -CTL2 -CTL2 0.15300 1.86188E+05 -CTL2 -CTL3 0.15280 1.86188E+05 -CTL3 -CTL3 0.15300 1.86188E+05 -OHL -CTL1 0.14200 3.58150E+05 -OHL -CTL2 0.14200 3.58150E+05 -OHL -CTL3 0.14200 3.58150E+05 -SL -O2L 0.14480 4.51872E+05 -SL -OSL 0.15750 2.09200E+05 -CEL2 -CEL2 0.13300 4.26768E+05 -HEL2 -CEL2 0.11000 3.05432E+05 -CEL1 -CTL3 0.15040 3.20494E+05 -CEL1 -CEL2 0.13420 4.18400E+05 -HEL1 -CEL1 0.11000 3.01666E+05 -CEL1 -CTL2 0.15020 3.05432E+05 -CEL1 -CEL1 0.13400 3.68192E+05 -Angles -H -NH2 -CT1 1.93732 4.18400E+02 0.00000 0.00000E+00 -NH2 -CT1 -CT2 1.91986 5.66514E+02 0.00000 0.00000E+00 -CT1 -CD -OH1 1.92859 4.60240E+02 0.00000 0.00000E+00 -NH2 -CT1 -CT3 1.91986 5.66514E+02 0.00000 0.00000E+00 -CT3 -CT1 -CD 1.88496 4.35136E+02 0.00000 0.00000E+00 -NH2 -CT1 -HB 1.91114 3.17984E+02 0.21400 4.18400E+02 -NH2 -CT1 -C 1.86750 4.18400E+02 0.00000 0.00000E+00 -OST -CST -OST 3.14159 2.51040E+04 0.00000 0.00000E+00 -CS -SS -FE 1.75580 4.18400E+02 0.00000 0.00000E+00 -SS -FE -NPH 1.57080 8.36800E+02 0.00000 0.00000E+00 -CA -CA -CA 2.09440 3.34720E+02 0.24162 2.92880E+02 -CE1 -CE1 -CT2 2.15548 4.01664E+02 0.00000 0.00000E+00 -CE1 -CE1 -CT3 2.15548 4.01664E+02 0.00000 0.00000E+00 -CE1 -CT2 -CT3 1.95826 2.67776E+02 0.00000 0.00000E+00 -CE2 -CE1 -CT2 2.19911 4.01664E+02 0.00000 0.00000E+00 -CE2 -CE1 -CT3 2.18515 3.93296E+02 0.00000 0.00000E+00 -CP1 -N -C 2.04204 5.02080E+02 0.00000 0.00000E+00 -CP2 -CP1 -C 1.96000 4.35136E+02 0.00000 0.00000E+00 -CP2 -CP1 -CC 1.96000 4.35136E+02 0.00000 0.00000E+00 -CP2 -CP1 -CD 1.96000 4.18400E+02 0.00000 0.00000E+00 -CP2 -CP2 -CP1 1.89368 5.85760E+02 0.00000 0.00000E+00 -CP3 -CP2 -CP2 1.89368 5.85760E+02 0.00000 0.00000E+00 -CP3 -N -C 2.04204 5.02080E+02 0.00000 0.00000E+00 -CP3 -N -CP1 1.99317 8.36800E+02 0.00000 0.00000E+00 -CP3 -NP -CP1 1.93732 8.36800E+02 0.00000 0.00000E+00 -CPA -CPB -CE1 2.21203 5.85760E+02 0.00000 0.00000E+00 -CPA -CPM -CPA 2.18376 7.88266E+02 0.00000 0.00000E+00 -CPA -NPH -CPA 1.81340 1.16566E+03 0.00000 0.00000E+00 -CPB -CE1 -CE2 2.12058 5.85760E+02 0.00000 0.00000E+00 -CPB -CPB -CE1 2.21220 5.85760E+02 0.00000 0.00000E+00 -CPB -CPB -CPA 1.85895 2.57734E+02 0.00000 0.00000E+00 -CPH2 -NR1 -CPH1 1.87623 1.08784E+03 0.00000 0.00000E+00 -CPH2 -NR2 -CPH1 1.81514 1.08784E+03 0.00000 0.00000E+00 -CPH2 -NR3 -CPH1 1.88496 1.21336E+03 0.00000 0.00000E+00 -CPM -CPA -CPB 2.16543 5.15469E+02 0.00000 0.00000E+00 -CPT -CA -CA 2.05949 5.02080E+02 0.00000 0.00000E+00 -CPT -CPT -CA 2.12930 5.02080E+02 0.00000 0.00000E+00 -CPT -CY -CA 1.87448 1.00416E+03 0.22610 2.09200E+02 -CPT -NY -CA 1.88496 9.20480E+02 0.00000 0.00000E+00 -CT1 -CT1 -C 1.88496 4.35136E+02 0.00000 0.00000E+00 -CT1 -CT1 -CC 1.88496 4.35136E+02 0.00000 0.00000E+00 -CT1 -CT1 -CT1 1.93732 4.46433E+02 0.25610 6.69440E+01 -CT1 -CT2 -CA 1.87623 4.33462E+02 0.00000 0.00000E+00 -CT1 -CT2 -CC 1.88496 4.35136E+02 0.00000 0.00000E+00 -CT1 -CT2 -CD 1.88496 4.35136E+02 0.00000 0.00000E+00 -CT1 -CT2 -CPH1 1.97222 4.88273E+02 0.00000 0.00000E+00 -CT1 -CT2 -CT1 1.98095 4.88273E+02 0.25610 9.33869E+01 -CT1 -NH1 -C 2.09440 4.18400E+02 0.00000 0.00000E+00 -CT2 -CA -CA 2.13454 3.83254E+02 0.00000 0.00000E+00 -CT2 -CPB -CPA 2.21203 5.43920E+02 0.00000 0.00000E+00 -CT2 -CPB -CPB 2.21220 5.43920E+02 0.00000 0.00000E+00 -CT2 -CPH1 -CPH1 2.26893 3.83254E+02 0.00000 0.00000E+00 -CT2 -CT1 -C 1.88496 4.35136E+02 0.00000 0.00000E+00 -CT2 -CT1 -CC 1.88496 4.35136E+02 0.00000 0.00000E+00 -CT2 -CT1 -CD 1.88496 4.35136E+02 0.00000 0.00000E+00 -CT2 -CT1 -CT1 1.93732 4.46433E+02 0.25610 6.69440E+01 -CT2 -CT2 -C 1.88496 4.35136E+02 0.00000 0.00000E+00 -CT2 -CT2 -CC 1.88496 4.35136E+02 0.00000 0.00000E+00 -CT3 -CT2 -CC 1.88496 4.35136E+02 0.00000 0.00000E+00 -CT2 -CT2 -CD 1.88496 4.35136E+02 0.00000 0.00000E+00 -CT2 -CT2 -CPB 1.97222 5.85760E+02 0.00000 0.00000E+00 -CT2 -CT2 -CT1 1.98095 4.88273E+02 0.25610 9.33869E+01 -CT2 -CT2 -CT2 1.98269 4.88273E+02 0.25610 9.33869E+01 -CT2 -CT3 -CT1 1.98095 4.88273E+02 0.25610 9.33869E+01 -CT2 -CY -CA 2.25846 3.83254E+02 0.00000 0.00000E+00 -CT2 -CY -CPT 2.16421 3.83254E+02 0.00000 0.00000E+00 -CT2 -NC2 -C 2.09440 5.21326E+02 0.00000 0.00000E+00 -CT2 -NH1 -C 2.09440 4.18400E+02 0.00000 0.00000E+00 -CT2 -OS -CD 1.91288 3.34720E+02 0.22651 2.51040E+02 -CT3 -CA -CA 2.13454 3.83254E+02 0.00000 0.00000E+00 -CT3 -CPB -CPA 2.21203 5.43920E+02 0.00000 0.00000E+00 -CT3 -CPB -CPB 2.21220 5.43920E+02 0.00000 0.00000E+00 -CT3 -CPH1 -CPH1 2.26893 3.83254E+02 0.00000 0.00000E+00 -CT3 -CT1 -C 1.88496 4.35136E+02 0.00000 0.00000E+00 -CT3 -CT1 -CC 1.88496 4.35136E+02 0.00000 0.00000E+00 -CT3 -CT1 -CT1 1.89368 4.46433E+02 0.25610 6.69440E+01 -CT3 -CT1 -CT2 1.98968 4.46433E+02 0.25610 6.69440E+01 -CT3 -CT1 -CT3 1.98968 4.46433E+02 0.25610 6.69440E+01 -CT3 -CT2 -CA 1.87623 4.33462E+02 0.00000 0.00000E+00 -CT3 -CT2 -CPH1 1.97222 4.88273E+02 0.00000 0.00000E+00 -CT3 -CT2 -CT1 1.98095 4.88273E+02 0.25610 9.33869E+01 -CT3 -CT2 -CT2 2.00713 4.85344E+02 0.25610 6.69440E+01 -CT3 -CT2 -CT3 1.98968 4.46433E+02 0.25610 6.69440E+01 -CT3 -NC2 -C 2.09440 5.21326E+02 0.00000 0.00000E+00 -CT3 -NH1 -C 2.09440 4.18400E+02 0.00000 0.00000E+00 -CT3 -OS -CD 1.91288 3.34720E+02 0.22651 2.51040E+02 -CT3 -S -CT2 1.65806 2.84512E+02 0.00000 0.00000E+00 -CY -CPT -CA 2.27940 1.33888E+03 0.00000 0.00000E+00 -CY -CPT -CPT 1.87448 9.20480E+02 0.00000 0.00000E+00 -CY -CT2 -CT1 1.98968 4.88273E+02 0.00000 0.00000E+00 -CY -CT2 -CT3 1.98968 4.88273E+02 0.00000 0.00000E+00 -FE -NPH -CPA 2.23489 8.04583E+02 0.00000 0.00000E+00 -FE -NR2 -CPH1 2.32129 2.51040E+02 0.00000 0.00000E+00 -FE -NR2 -CPH2 2.14675 2.51040E+02 0.00000 0.00000E+00 -H -NH1 -C 2.14675 2.84512E+02 0.00000 0.00000E+00 -H -NH1 -CT1 2.04204 2.92880E+02 0.00000 0.00000E+00 -H -NH1 -CT2 2.04204 2.92880E+02 0.00000 0.00000E+00 -H -NH1 -CT3 2.04204 2.92880E+02 0.00000 0.00000E+00 -H -NH2 -CC 2.09440 4.18400E+02 0.00000 0.00000E+00 -H -NH2 -H 2.09440 1.92464E+02 0.00000 0.00000E+00 -H -NR1 -CPH1 2.19039 2.51040E+02 0.21500 1.67360E+02 -H -NR1 -CPH2 2.21657 2.51040E+02 0.21400 1.67360E+02 -H -NR3 -CPH1 2.19911 2.09200E+02 0.21300 1.25520E+02 -H -NR3 -CPH2 2.19911 2.09200E+02 0.20900 1.25520E+02 -H -NY -CA 2.19911 2.34304E+02 0.00000 0.00000E+00 -H -NY -CPT 2.19911 2.34304E+02 0.00000 0.00000E+00 -H -OH1 -CA 1.88496 5.43920E+02 0.00000 0.00000E+00 -H -OH1 -CD 2.00713 4.60240E+02 0.00000 0.00000E+00 -H -OH1 -CT1 1.85005 4.81160E+02 0.00000 0.00000E+00 -H -OH1 -CT2 1.85005 4.81160E+02 0.00000 0.00000E+00 -H -OH1 -CT3 1.85005 4.81160E+02 0.00000 0.00000E+00 -HA -CA -CA 2.09440 2.42672E+02 0.21525 2.09200E+02 -HA -CA -CPT 2.12930 3.43088E+02 0.00000 0.00000E+00 -HA -CA -CY 2.18166 2.67776E+02 0.21730 2.09200E+02 -HA -CP2 -CP1 1.92161 2.79742E+02 0.21790 1.88531E+02 -HA -CP2 -CP2 1.92161 2.21752E+02 0.21790 1.88531E+02 -HA -CP2 -CP3 1.92161 2.21752E+02 0.21790 1.88531E+02 -HA -CP2 -HA 1.90241 2.97064E+02 0.18020 4.51872E+01 -HA -CP3 -CP2 1.92161 2.21752E+02 0.21790 1.88531E+02 -HA -CP3 -HA 1.90241 2.97064E+02 0.18020 4.51872E+01 -HA -CPM -CPA 2.04971 1.06274E+02 0.00000 0.00000E+00 -HA -CPM -FE 3.14159 0.00000E+00 0.00000 0.00000E+00 -HA -CS -CT3 1.92161 2.89533E+02 0.21790 1.88531E+02 -HA -CS -HA 1.89194 2.97064E+02 0.17750 1.17152E+02 -HA -CT1 -C 1.91114 2.76144E+02 0.21630 2.51040E+02 -HA -CT1 -CD 1.91114 2.76144E+02 0.21630 2.51040E+02 -HA -CT1 -CT1 1.92161 2.88696E+02 0.21790 1.88531E+02 -HA -CT1 -CT2 1.92161 2.88696E+02 0.21790 1.88531E+02 -HA -CT1 -CT3 1.92161 2.88696E+02 0.21790 1.88531E+02 -HA -CT1 -HA 1.90241 2.97064E+02 0.18020 4.51872E+01 -HA -CT2 -C 1.91114 2.76144E+02 0.21630 2.51040E+02 -HA -CT2 -CA 1.87623 4.12542E+02 0.00000 0.00000E+00 -HA -CT2 -CC 1.91114 2.76144E+02 0.21630 2.51040E+02 -HA -CT2 -CD 1.91114 2.76144E+02 0.21630 2.51040E+02 -HA -CT2 -CE1 1.94604 3.76560E+02 0.00000 0.00000E+00 -HA -CT2 -CPB 1.91114 4.18400E+02 0.00000 0.00000E+00 -HA -CT2 -CPH1 1.91114 2.79742E+02 0.00000 0.00000E+00 -HA -CT2 -CT1 1.92161 2.79742E+02 0.21790 1.88531E+02 -HA -CT2 -CT2 1.92161 2.21752E+02 0.21790 1.88531E+02 -HA -CT2 -CT3 1.92161 2.89533E+02 0.21790 1.88531E+02 -HA -CT2 -CY 1.91114 2.79742E+02 0.00000 0.00000E+00 -HA -CT2 -HA 1.90241 2.97064E+02 0.18020 4.51872E+01 -HA -CT3 -C 1.91114 2.76144E+02 0.21630 2.51040E+02 -HA -CT3 -CA 1.87623 4.12542E+02 0.00000 0.00000E+00 -HA -CT3 -CC 1.91114 2.76144E+02 0.21630 2.51040E+02 -HA -CT3 -CD 1.91114 2.76144E+02 0.21630 2.51040E+02 -HA -CT3 -CE1 1.94604 3.51456E+02 0.00000 0.00000E+00 -HA -CT3 -CPB 1.91114 4.18400E+02 0.00000 0.00000E+00 -HA -CT3 -CPH1 1.91114 2.79742E+02 0.00000 0.00000E+00 -HA -CT3 -CS 1.92161 2.89533E+02 0.21790 1.88531E+02 -HA -CT3 -CT1 1.92161 2.79742E+02 0.21790 1.88531E+02 -HA -CT3 -CT2 1.92161 2.89533E+02 0.21790 1.88531E+02 -HA -CT3 -CT3 1.92161 3.13800E+02 0.21790 1.88531E+02 -HA -CT3 -HA 1.89194 2.97064E+02 0.18020 4.51872E+01 -HA -CY -CA 2.20610 1.67360E+02 0.21860 2.09200E+02 -HA -CY -CPT 2.20610 2.67776E+02 0.22550 2.09200E+02 -HE1 -CE1 -CE1 2.08567 4.35136E+02 0.00000 0.00000E+00 -HE1 -CE1 -CE2 2.05949 3.51456E+02 0.00000 0.00000E+00 -HE1 -CE1 -CT2 2.02458 3.34720E+02 0.00000 0.00000E+00 -HE1 -CE1 -CT3 2.04204 1.84096E+02 0.00000 0.00000E+00 -HE1 -CE1 -CPB 2.09440 4.18400E+02 0.00000 0.00000E+00 -HE2 -CE2 -CE1 2.10312 3.76560E+02 0.00000 0.00000E+00 -HE2 -CE2 -CE2 2.10312 4.64424E+02 0.00000 0.00000E+00 -HE2 -CE2 -HE2 2.07694 1.58992E+02 0.00000 0.00000E+00 -HB -CP1 -C 1.95477 4.18400E+02 0.00000 0.00000E+00 -HB -CP1 -CC 1.95477 4.18400E+02 0.00000 0.00000E+00 -HB -CP1 -CD 1.95477 4.18400E+02 0.00000 0.00000E+00 -HB -CP1 -CP2 2.05949 2.92880E+02 0.00000 0.00000E+00 -HB -CT1 -C 1.91114 4.18400E+02 0.00000 0.00000E+00 -HB -CT1 -CC 1.91114 4.18400E+02 0.00000 0.00000E+00 -HB -CT1 -CD 1.91114 4.18400E+02 0.00000 0.00000E+00 -HB -CT1 -CT1 1.93732 2.92880E+02 0.00000 0.00000E+00 -HB -CT1 -CT2 1.93732 2.92880E+02 0.00000 0.00000E+00 -HB -CT1 -CT3 1.93732 2.92880E+02 0.00000 0.00000E+00 -HB -CT2 -C 1.91114 4.18400E+02 0.00000 0.00000E+00 -HB -CT2 -CC 1.91114 4.18400E+02 0.00000 0.00000E+00 -HB -CT2 -CD 1.91114 4.18400E+02 0.00000 0.00000E+00 -HB -CT2 -HB 2.00713 3.01248E+02 0.00000 0.00000E+00 -HB -CT3 -C 1.91114 4.18400E+02 0.00000 0.00000E+00 -HC -NC2 -C 2.09440 4.10032E+02 0.00000 0.00000E+00 -HC -NC2 -CT2 2.09440 3.38067E+02 0.00000 0.00000E+00 -HC -NC2 -CT3 2.09440 3.38067E+02 0.00000 0.00000E+00 -HC -NC2 -HC 2.09440 2.09200E+02 0.00000 0.00000E+00 -HC -NH2 -CT2 1.93732 4.18400E+02 0.00000 0.00000E+00 -HC -NH2 -CT3 1.93732 4.18400E+02 0.00000 0.00000E+00 -HC -NH2 -HC 1.85878 3.26352E+02 0.00000 0.00000E+00 -HC -NH3 -CT1 1.91114 2.51040E+02 0.20740 1.67360E+02 -HC -NH3 -CT2 1.91114 2.51040E+02 0.20740 1.67360E+02 -HC -NH3 -CT3 1.91114 2.51040E+02 0.20740 1.67360E+02 -HC -NH3 -HC 1.91114 3.68192E+02 0.00000 0.00000E+00 -HC -NP -CP1 1.91114 2.76144E+02 0.20560 3.34720E+01 -HC -NP -CP3 1.91114 2.76144E+02 0.20560 3.34720E+01 -HC -NP -HC 1.87623 4.26768E+02 0.00000 0.00000E+00 -HP -CA -CA 2.09440 2.51040E+02 0.21525 1.84096E+02 -HP -CA -CPT 2.12930 2.51040E+02 0.21460 1.84096E+02 -HP -CA -CY 2.18166 2.67776E+02 0.21730 2.09200E+02 -HP -CY -CA 2.20610 2.67776E+02 0.21860 2.09200E+02 -HP -CY -CPT 2.20610 2.67776E+02 0.22550 2.09200E+02 -HR1 -CPH1 -CPH1 2.26893 1.84096E+02 0.22150 1.25520E+02 -HR3 -CPH1 -CPH1 2.26893 2.09200E+02 0.22000 1.67360E+02 -HS -S -CT2 1.65806 3.24678E+02 0.00000 0.00000E+00 -HS -S -CT3 1.65806 3.59824E+02 0.00000 0.00000E+00 -HT -OT -HT 1.82422 4.60240E+02 0.00000 0.00000E+00 -N -C -CP1 1.96350 1.67360E+02 0.00000 0.00000E+00 -N -C -CT1 1.96350 1.67360E+02 0.00000 0.00000E+00 -N -C -CT2 1.96350 1.67360E+02 0.00000 0.00000E+00 -N -C -CT3 1.96350 1.67360E+02 0.00000 0.00000E+00 -N -CP1 -C 1.88845 4.18400E+02 0.00000 0.00000E+00 -N -CP1 -CC 1.88845 4.18400E+02 0.00000 0.00000E+00 -N -CP1 -CD 1.88845 4.18400E+02 0.00000 0.00000E+00 -N -CP1 -CP2 1.93382 5.85760E+02 0.00000 0.00000E+00 -N -CP1 -HB 1.95477 4.01664E+02 0.00000 0.00000E+00 -N -CP3 -CP2 1.92859 5.85760E+02 0.00000 0.00000E+00 -N -CP3 -HA 1.88496 4.01664E+02 0.00000 0.00000E+00 -NC2 -C -NC2 2.09440 4.35136E+02 0.23642 7.53120E+02 -NC2 -CT2 -CT2 1.87623 5.66514E+02 0.00000 0.00000E+00 -NC2 -CT2 -HA 1.87623 4.30952E+02 0.00000 0.00000E+00 -NC2 -CT3 -HA 1.87623 4.30952E+02 0.00000 0.00000E+00 -NH1 -C -CP1 2.03331 6.69440E+02 0.00000 0.00000E+00 -NH1 -C -CT1 2.03331 6.69440E+02 0.00000 0.00000E+00 -NH1 -C -CT2 2.03331 6.69440E+02 0.00000 0.00000E+00 -NH1 -C -CT3 2.03331 6.69440E+02 0.00000 0.00000E+00 -NH1 -CT1 -C 1.86750 4.18400E+02 0.00000 0.00000E+00 -NH1 -CT1 -CC 1.86750 4.18400E+02 0.00000 0.00000E+00 -NH1 -CT1 -CD 1.86750 4.18400E+02 0.00000 0.00000E+00 -NH1 -CT1 -CT1 1.98095 5.85760E+02 0.00000 0.00000E+00 -NH1 -CT1 -CT2 1.98095 5.85760E+02 0.00000 0.00000E+00 -NH1 -CT1 -CT3 1.98095 5.85760E+02 0.00000 0.00000E+00 -NH1 -CT1 -HB 1.88496 4.01664E+02 0.00000 0.00000E+00 -NH1 -CT2 -C 1.86750 4.18400E+02 0.00000 0.00000E+00 -NH1 -CT2 -CC 1.86750 4.18400E+02 0.00000 0.00000E+00 -NH1 -CT2 -CD 1.86750 4.18400E+02 0.00000 0.00000E+00 -NH1 -CT2 -CT2 1.98095 5.85760E+02 0.00000 0.00000E+00 -NH1 -CT2 -HA 1.91114 4.30952E+02 0.00000 0.00000E+00 -NH1 -CT2 -HB 1.88496 4.01664E+02 0.00000 0.00000E+00 -NH1 -CT3 -HA 1.91114 4.30952E+02 0.00000 0.00000E+00 -NH2 -CC -CP1 1.96350 6.69440E+02 0.00000 0.00000E+00 -NH2 -CC -CT1 2.03331 4.18400E+02 0.24500 4.18400E+02 -NH2 -CC -CT2 2.03331 4.18400E+02 0.24500 4.18400E+02 -NH2 -CC -CT3 2.03331 4.18400E+02 0.24500 4.18400E+02 -NH2 -CC -HA 1.93732 3.68192E+02 0.19800 4.18400E+02 -NH2 -CT2 -HA 1.91114 3.17984E+02 0.21400 4.18400E+02 -NH2 -CT2 -HB 1.91114 3.17984E+02 0.21400 4.18400E+02 -NH2 -CT2 -CD 1.88496 4.35136E+02 0.00000 0.00000E+00 -NH2 -CT2 -CT2 1.91986 5.66514E+02 0.00000 0.00000E+00 -NH2 -CT3 -HA 1.91114 3.17984E+02 0.21400 4.18400E+02 -NH3 -CT1 -C 1.91986 3.65682E+02 0.00000 0.00000E+00 -NH3 -CT1 -CC 1.91986 3.65682E+02 0.00000 0.00000E+00 -NH3 -CT1 -CT1 1.91986 5.66514E+02 0.00000 0.00000E+00 -NH3 -CT1 -CT2 1.91986 5.66514E+02 0.00000 0.00000E+00 -NH3 -CT1 -CT3 1.91986 5.66514E+02 0.00000 0.00000E+00 -NH3 -CT1 -HB 1.87623 4.30952E+02 0.00000 0.00000E+00 -NH3 -CT2 -C 1.91986 3.65682E+02 0.00000 0.00000E+00 -NH3 -CT2 -CC 1.91986 3.65682E+02 0.00000 0.00000E+00 -NH3 -CT2 -CD 1.91986 3.65682E+02 0.00000 0.00000E+00 -NH3 -CT2 -CT2 1.91986 5.66514E+02 0.00000 0.00000E+00 -NH3 -CT2 -CT3 1.91986 5.66514E+02 0.00000 0.00000E+00 -NH3 -CT2 -HA 1.87623 3.76560E+02 0.21010 2.92880E+02 -NH3 -CT2 -HB 1.87623 4.30952E+02 0.00000 0.00000E+00 -NH3 -CT3 -HA 1.87623 3.76560E+02 0.21010 2.92880E+02 -NP -CP1 -C 1.85005 4.18400E+02 0.00000 0.00000E+00 -NP -CP1 -CC 1.85005 4.18400E+02 0.00000 0.00000E+00 -NP -CP1 -CD 1.85005 4.18400E+02 0.00000 0.00000E+00 -NP -CP1 -CP2 1.89368 5.85760E+02 0.00000 0.00000E+00 -NP -CP1 -HB 1.87623 4.30952E+02 0.00000 0.00000E+00 -NP -CP3 -CP2 1.89368 5.85760E+02 0.00000 0.00000E+00 -NP -CP3 -HA 1.90503 4.30952E+02 0.00000 0.00000E+00 -NPH -CPA -CPB 1.94674 1.02090E+03 0.00000 0.00000E+00 -NPH -CPA -CPM 2.17102 7.36384E+02 0.00000 0.00000E+00 -NPH -FE -CM 1.57080 4.18400E+02 0.00000 0.00000E+00 -NPH -FE -CPM 0.78540 0.00000E+00 0.00000 0.00000E+00 -NPH -FE -NPH 1.57080 1.20416E+02 0.00000 0.00000E+00 -NR1 -CPH1 -CPH1 1.85005 1.08784E+03 0.00000 0.00000E+00 -NR1 -CPH1 -CT2 2.16421 3.83254E+02 0.00000 0.00000E+00 -NR1 -CPH1 -CT3 2.16421 3.83254E+02 0.00000 0.00000E+00 -NR1 -CPH1 -HR3 2.16421 2.09200E+02 0.21400 1.67360E+02 -NR1 -CPH2 -HR1 2.13803 2.09200E+02 0.21400 1.67360E+02 -NR2 -CPH1 -CPH1 1.91986 1.08784E+03 0.00000 0.00000E+00 -NR2 -CPH1 -CT2 2.09440 3.83254E+02 0.00000 0.00000E+00 -NR2 -CPH1 -HR3 2.09440 2.09200E+02 0.21400 1.67360E+02 -NR2 -CPH2 -HR1 2.18166 2.09200E+02 0.21200 1.67360E+02 -NR2 -CPH2 -NR1 1.96350 1.08784E+03 0.00000 0.00000E+00 -NR2 -FE -CM 3.14159 4.18400E+02 0.00000 0.00000E+00 -NR2 -FE -NPH 1.57080 4.18400E+02 0.00000 0.00000E+00 -NR3 -CPH1 -CPH1 1.88496 1.21336E+03 0.00000 0.00000E+00 -NR3 -CPH1 -CT2 2.12930 3.83254E+02 0.00000 0.00000E+00 -NR3 -CPH1 -HR1 2.12930 1.84096E+02 0.21800 1.25520E+02 -NR3 -CPH2 -HR2 2.19911 2.67776E+02 0.21400 2.09200E+02 -NR3 -CPH2 -NR3 1.88496 1.21336E+03 0.00000 0.00000E+00 -NY -CA -CY 1.91986 1.00416E+03 0.22400 2.09200E+02 -NY -CA -HA 2.18166 2.67776E+02 0.21770 2.09200E+02 -NY -CA -HP 2.18166 2.67776E+02 0.21770 2.09200E+02 -NY -CPT -CA 2.27940 1.33888E+03 0.00000 0.00000E+00 -NY -CPT -CPT 1.87448 9.20480E+02 0.00000 0.00000E+00 -O -C -CP1 2.05949 6.69440E+02 0.00000 0.00000E+00 -O -C -CT1 2.11185 6.69440E+02 0.00000 0.00000E+00 -O -C -CT2 2.11185 6.69440E+02 0.00000 0.00000E+00 -O -C -CT3 2.11185 6.69440E+02 0.00000 0.00000E+00 -O -C -H 2.12407 4.18400E+02 0.00000 0.00000E+00 -O -C -N 2.13803 6.69440E+02 0.00000 0.00000E+00 -O -C -NH1 2.13803 6.69440E+02 0.00000 0.00000E+00 -O -CC -CP1 2.05949 6.69440E+02 0.00000 0.00000E+00 -O -CC -CT1 2.11185 1.25520E+02 0.24400 4.18400E+02 -O -CC -CT2 2.11185 1.25520E+02 0.24400 4.18400E+02 -O -CC -CT3 2.11185 1.25520E+02 0.24400 4.18400E+02 -O -CC -HA 2.12930 3.68192E+02 0.00000 0.00000E+00 -O -CC -NH2 2.13803 6.27600E+02 0.23700 4.18400E+02 -OB -CD -CP1 2.18166 5.85760E+02 0.24420 1.67360E+02 -OB -CD -CT1 2.18166 5.85760E+02 0.24420 1.67360E+02 -OB -CD -CT2 2.18166 5.85760E+02 0.24420 1.67360E+02 -OB -CD -CT3 2.18166 5.85760E+02 0.24420 1.67360E+02 -OC -CA -CA 2.09440 3.34720E+02 0.00000 0.00000E+00 -OC -CC -CP1 2.05949 3.34720E+02 0.23880 4.18400E+02 -OC -CC -CT1 2.05949 3.34720E+02 0.23880 4.18400E+02 -OC -CC -CT2 2.05949 3.34720E+02 0.23880 4.18400E+02 -OC -CC -CT3 2.05949 3.34720E+02 0.23880 4.18400E+02 -OC -CC -OC 2.16421 8.36800E+02 0.22250 5.85760E+02 -OC -CT2 -CT3 2.12930 5.43920E+02 0.00000 0.00000E+00 -OC -CT2 -HA 2.06472 5.43920E+02 0.00000 0.00000E+00 -OC -CT3 -HA 2.06472 5.43920E+02 0.00000 0.00000E+00 -OH1 -CA -CA 2.09440 3.78234E+02 0.00000 0.00000E+00 -OH1 -CD -CT2 1.92859 4.60240E+02 0.00000 0.00000E+00 -OH1 -CD -CT3 1.92859 4.60240E+02 0.00000 0.00000E+00 -OH1 -CD -OB 2.14675 4.18400E+02 0.22620 1.75728E+03 -OH1 -CT1 -CT1 1.92161 6.33458E+02 0.00000 0.00000E+00 -OH1 -CT1 -CT3 1.92161 6.33458E+02 0.00000 0.00000E+00 -OH1 -CT1 -HA 1.90049 3.84091E+02 0.00000 0.00000E+00 -OH1 -CT2 -CT1 1.92161 6.33458E+02 0.00000 0.00000E+00 -OH1 -CT2 -CT2 1.92161 6.33458E+02 0.00000 0.00000E+00 -OH1 -CT2 -CT3 1.92161 6.33458E+02 0.00000 0.00000E+00 -OH1 -CT2 -HA 1.90049 3.84091E+02 0.00000 0.00000E+00 -OH1 -CT3 -HA 1.90049 3.84091E+02 0.00000 0.00000E+00 -OM -CM -FE 3.14159 2.92880E+02 0.00000 0.00000E+00 -OM -FE -NPH 1.57080 4.18400E+01 0.00000 0.00000E+00 -OM -OM -FE 3.14159 0.00000E+00 0.00000 0.00000E+00 -OS -CD -CP1 1.90241 4.60240E+02 0.23260 1.67360E+02 -OS -CD -CT1 1.90241 4.60240E+02 0.23260 1.67360E+02 -OS -CD -CT2 1.90241 4.60240E+02 0.23260 1.67360E+02 -OS -CD -CT3 1.90241 4.60240E+02 0.23260 1.67360E+02 -OS -CD -OB 2.19737 7.53120E+02 0.22576 1.33888E+03 -OS -CT2 -HA 1.91114 5.02080E+02 0.00000 0.00000E+00 -OS -CT3 -HA 1.91114 5.02080E+02 0.00000 0.00000E+00 -S -CT2 -CT1 1.96350 4.85344E+02 0.00000 0.00000E+00 -S -CT2 -CT2 1.99840 4.85344E+02 0.00000 0.00000E+00 -S -CT2 -CT3 1.99840 4.85344E+02 0.00000 0.00000E+00 -S -CT2 -HA 1.94255 3.85765E+02 0.00000 0.00000E+00 -S -CT3 -HA 1.94255 3.85765E+02 0.00000 0.00000E+00 -SM -CT2 -CT1 1.96350 4.85344E+02 0.00000 0.00000E+00 -SM -CT2 -CT2 1.96350 4.85344E+02 0.00000 0.00000E+00 -SM -CT2 -CT3 1.96350 4.85344E+02 0.00000 0.00000E+00 -SM -CT2 -HA 1.93732 3.17984E+02 0.00000 0.00000E+00 -SM -CT3 -HA 1.93732 3.17984E+02 0.00000 0.00000E+00 -SM -SM -CT2 1.80293 6.06680E+02 0.00000 0.00000E+00 -SM -SM -CT3 1.80293 6.06680E+02 0.00000 0.00000E+00 -SS -CS -CT3 2.05949 4.60240E+02 0.00000 0.00000E+00 -SS -CS -HA 1.96000 3.34720E+02 0.00000 0.00000E+00 -OBL -CL -CTL3 2.18166 5.85760E+02 0.24420 1.67360E+02 -OBL -CL -CTL2 2.18166 5.85760E+02 0.24420 1.67360E+02 -OBL -CL -CTL1 2.18166 5.85760E+02 0.24420 1.67360E+02 -OSL -CL -OBL 2.19737 7.53120E+02 0.22576 1.33888E+03 -CL -OSL -CTL1 1.91288 3.34720E+02 0.22651 2.51040E+02 -CL -OSL -CTL2 1.91288 3.34720E+02 0.22651 2.51040E+02 -CL -OSL -CTL3 1.91288 3.34720E+02 0.22651 2.51040E+02 -HAL2 -CTL2 -CL 1.91114 2.76144E+02 0.21630 2.51040E+02 -HAL3 -CTL3 -CL 1.91114 2.76144E+02 0.21630 2.51040E+02 -CTL2 -CTL1 -CCL 1.88496 4.35136E+02 0.00000 0.00000E+00 -CTL2 -CTL2 -CL 1.88496 4.35136E+02 0.00000 0.00000E+00 -CTL3 -CTL2 -CL 1.88496 4.35136E+02 0.00000 0.00000E+00 -OSL -CL -CTL3 1.90241 4.60240E+02 0.23260 1.67360E+02 -OSL -CL -CTL2 1.90241 4.60240E+02 0.23260 1.67360E+02 -OHL -CL -OBL 2.14675 4.18400E+02 0.22620 1.75728E+03 -OCL -CCL -CTL1 2.05949 3.34720E+02 0.23880 4.18400E+02 -OCL -CL -CTL2 2.05949 3.34720E+02 0.23880 4.18400E+02 -OCL -CL -CTL3 2.05949 3.34720E+02 0.23880 4.18400E+02 -OCL -CL -OCL 2.16421 8.36800E+02 0.22250 5.85760E+02 -OCL -CCL -OCL 2.16421 8.36800E+02 0.22250 5.85760E+02 -OHL -CL -CTL3 1.92859 4.60240E+02 0.00000 0.00000E+00 -OHL -CL -CTL2 1.92859 4.60240E+02 0.00000 0.00000E+00 -HOL -OHL -CL 2.00713 4.60240E+02 0.00000 0.00000E+00 -OSL -CTL1 -CTL2 1.92161 6.33458E+02 0.00000 0.00000E+00 -OSL -CTL1 -CTL3 1.92161 6.33458E+02 0.00000 0.00000E+00 -OSL -CTL2 -CTL1 1.92161 6.33458E+02 0.00000 0.00000E+00 -OSL -CTL2 -CTL2 1.92161 6.33458E+02 0.00000 0.00000E+00 -OSL -CTL2 -CTL3 1.92161 6.33458E+02 0.00000 0.00000E+00 -HAL2 -CTL2 -HAL2 1.90241 2.97064E+02 0.18020 4.51872E+01 -HAL3 -CTL3 -HAL3 1.89194 2.97064E+02 0.18020 4.51872E+01 -HAL1 -CTL1 -OSL 1.91114 5.02080E+02 0.00000 0.00000E+00 -HAL2 -CTL2 -OSL 1.91114 5.02080E+02 0.00000 0.00000E+00 -HAL3 -CTL3 -OSL 1.91114 5.02080E+02 0.00000 0.00000E+00 -CTL2 -OSL -PL 2.09440 1.67360E+02 0.23300 2.92880E+02 -CTL3 -OSL -PL 2.09440 1.67360E+02 0.23300 2.92880E+02 -HOL -OHL -PL 2.00713 2.51040E+02 0.23000 3.34720E+02 -OSL -PL -OSL 1.82038 6.69440E+02 0.00000 0.00000E+00 -OSL -PL -O2L 1.94779 8.27595E+02 0.00000 0.00000E+00 -OSL -PL -OHL 1.88496 4.02501E+02 0.00000 0.00000E+00 -O2L -PL -O2L 2.09440 1.00416E+03 0.00000 0.00000E+00 -O2L -PL -OHL 1.88897 8.27595E+02 0.00000 0.00000E+00 -NTL -CTL2 -HL 1.91114 3.34720E+02 0.21300 2.25936E+02 -NTL -CTL5 -HL 1.91114 3.34720E+02 0.21300 2.25936E+02 -HL -CTL2 -HL 1.91114 2.00832E+02 0.17670 2.34304E+02 -HL -CTL5 -HL 1.91114 2.00832E+02 0.17670 2.34304E+02 -CTL2 -NTL -CTL2 1.91114 5.02080E+02 0.24660 2.17568E+02 -CTL5 -NTL -CTL2 1.91114 5.02080E+02 0.24660 2.17568E+02 -CTL5 -NTL -CTL5 1.91114 5.02080E+02 0.24660 2.17568E+02 -HL -CTL2 -CTL2 1.92161 2.79742E+02 0.21790 1.88531E+02 -HL -CTL2 -CTL3 1.92161 2.79742E+02 0.21790 1.88531E+02 -HBL -CTL1 -CCL 1.91114 4.18400E+02 0.00000 0.00000E+00 -HBL -CTL1 -CTL2 1.93732 2.92880E+02 0.00000 0.00000E+00 -HAL1 -CTL1 -CTL1 1.92161 2.88696E+02 0.21790 1.88531E+02 -HAL1 -CTL1 -CTL2 1.92161 2.88696E+02 0.21790 1.88531E+02 -HAL1 -CTL1 -CTL3 1.92161 2.88696E+02 0.21790 1.88531E+02 -HAL2 -CTL2 -CTL1 1.92161 2.21752E+02 0.21790 1.88531E+02 -HAL2 -CTL2 -CTL2 1.92161 2.21752E+02 0.21790 1.88531E+02 -HAL2 -CTL2 -CTL3 1.92161 2.89533E+02 0.21790 1.88531E+02 -HAL3 -CTL3 -CTL1 1.92161 2.79742E+02 0.21790 1.88531E+02 -HAL3 -CTL3 -CTL2 1.92161 2.89533E+02 0.21790 1.88531E+02 -HAL3 -CTL3 -CTL3 1.92161 3.13800E+02 0.21790 1.88531E+02 -NTL -CTL2 -CTL2 2.00713 5.66514E+02 0.00000 0.00000E+00 -NTL -CTL2 -CTL3 2.00713 5.66514E+02 0.00000 0.00000E+00 -HCL -NH3L -CTL1 1.91114 2.51040E+02 0.20740 1.67360E+02 -HCL -NH3L -CTL2 1.91114 2.76144E+02 0.20560 3.34720E+01 -HCL -NH3L -HCL 1.91114 3.43088E+02 0.00000 0.00000E+00 -NH3L -CTL1 -CCL 1.91986 3.65682E+02 0.00000 0.00000E+00 -NH3L -CTL1 -CTL2 1.91986 5.66514E+02 0.00000 0.00000E+00 -NH3L -CTL2 -CTL2 1.91986 5.66514E+02 0.00000 0.00000E+00 -NH3L -CTL1 -HBL 1.87623 4.30952E+02 0.00000 0.00000E+00 -NH3L -CTL2 -HAL2 1.87623 3.76560E+02 0.20836 2.92880E+02 -CTL1 -CTL1 -CTL1 1.93732 4.46433E+02 0.25610 6.69440E+01 -CTL1 -CTL1 -CTL2 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL1 -CTL1 -CTL3 1.89368 4.46433E+02 0.25610 6.69440E+01 -CTL1 -CTL2 -CTL1 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL1 -CTL2 -CTL2 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL1 -CTL2 -CTL3 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL2 -CTL1 -CTL2 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL2 -CTL1 -CTL3 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL2 -CTL2 -CTL2 1.98269 4.88273E+02 0.25610 9.33869E+01 -CTL2 -CTL2 -CTL3 2.00713 4.85344E+02 0.25610 6.69440E+01 -HOL -OHL -CTL1 1.85005 4.81160E+02 0.00000 0.00000E+00 -HOL -OHL -CTL2 1.85005 4.81160E+02 0.00000 0.00000E+00 -HOL -OHL -CTL3 1.85005 4.81160E+02 0.00000 0.00000E+00 -OHL -CTL1 -CTL2 1.92161 6.33458E+02 0.00000 0.00000E+00 -OHL -CTL2 -CTL1 1.92161 6.33458E+02 0.00000 0.00000E+00 -OHL -CTL2 -CTL2 1.92161 6.33458E+02 0.00000 0.00000E+00 -OHL -CTL2 -CTL3 1.92161 6.33458E+02 0.00000 0.00000E+00 -OHL -CTL1 -HAL1 1.90049 3.84091E+02 0.00000 0.00000E+00 -OHL -CTL2 -HAL2 1.90049 3.84091E+02 0.00000 0.00000E+00 -OHL -CTL3 -HAL3 1.90049 3.84091E+02 0.00000 0.00000E+00 -O2L -SL -O2L 1.91061 1.08784E+03 0.24500 2.92880E+02 -O2L -SL -OSL 1.71042 7.11280E+02 0.00000 0.00000E+00 -CTL2 -OSL -SL 1.90241 1.25520E+02 0.19000 2.25936E+02 -CTL3 -OSL -SL 1.90241 1.25520E+02 0.19000 2.25936E+02 -CEL1 -CEL1 -CTL2 2.15548 4.01664E+02 0.00000 0.00000E+00 -CEL1 -CEL1 -CTL3 2.15548 4.01664E+02 0.00000 0.00000E+00 -CEL2 -CEL1 -CTL2 2.19911 4.01664E+02 0.00000 0.00000E+00 -CEL2 -CEL1 -CTL3 2.18515 3.93296E+02 0.00000 0.00000E+00 -HEL1 -CEL1 -CEL1 2.08567 4.35136E+02 0.00000 0.00000E+00 -HEL1 -CEL1 -CEL2 2.05949 3.51456E+02 0.00000 0.00000E+00 -HEL1 -CEL1 -CTL2 2.02458 3.34720E+02 0.00000 0.00000E+00 -HEL1 -CEL1 -CTL3 2.04204 1.84096E+02 0.00000 0.00000E+00 -HEL2 -CEL2 -CEL1 2.10312 3.76560E+02 0.00000 0.00000E+00 -HEL2 -CEL2 -CEL2 2.10312 4.64424E+02 0.00000 0.00000E+00 -HEL2 -CEL2 -HEL2 2.07694 1.58992E+02 0.00000 0.00000E+00 -CEL1 -CTL2 -CTL2 1.95826 2.67776E+02 0.00000 0.00000E+00 -CEL1 -CTL2 -CTL3 1.95826 2.67776E+02 0.00000 0.00000E+00 -HAL2 -CTL2 -CEL1 1.94604 3.76560E+02 0.00000 0.00000E+00 -HAL3 -CTL3 -CEL1 1.94604 3.51456E+02 0.00000 0.00000E+00 -CEL1 -CTL2 -CEL1 1.98968 2.51040E+02 0.00000 0.00000E+00 -Proper dihedrals -NH2 -CT1 -C -O 0.00000 0.00000E+00 1 -NH2 -CT1 -C -NH1 0.00000 0.00000E+00 1 -H -NH2 -CT1 -CT1 0.00000 0.00000E+00 1 -H -NH2 -CT1 -C 0.00000 0.00000E+00 1 -H -NH2 -CT1 -HB 0.00000 4.60240E-01 3 -H -NH2 -CT1 -CT2 0.00000 4.60240E-01 3 -H -NH2 -CT1 -CT3 0.00000 4.60240E-01 3 - -FE -SS - 0.00000 0.00000E+00 4 - -CS -SS - 0.00349 0.00000E+00 3 -C -CT1 -NH1 -C 3.14159 8.36800E-01 1 -C -CT2 -NH1 -C 3.14159 8.36800E-01 1 -C -N -CP1 -C 0.00000 3.34720E+00 3 -CA -CA -CA -CA 3.14159 1.29704E+01 2 -CA -CPT -CPT -CA 3.14159 1.29704E+01 2 -CA -CT2 -CT1 -C 0.00000 1.67360E-01 3 -CA -CY -CPT -CA 3.14159 1.25520E+01 2 -CA -NY -CPT -CA 3.14159 1.25520E+01 2 -CC -CP1 -N -C 0.00000 3.34720E+00 3 -CC -CT1 -CT2 -CA 0.00000 1.67360E-01 3 -CC -CT1 -NH1 -C 3.14159 8.36800E-01 1 -CC -CT2 -NH1 -C 3.14159 8.36800E-01 1 -CD -CP1 -N -C 3.14159 0.00000E+00 1 -CD -CT1 -NH1 -C 3.14159 8.36800E-01 1 -CD -CT2 -NH1 -C 3.14159 8.36800E-01 1 -CE1 -CE1 -CT3 -HA 0.00000 1.25520E-01 3 -CE2 -CE1 -CT2 -CT3 3.14159 2.09200E+00 -1 -CE2 -CE1 -CT2 -CT3 3.14159 5.43920E+00 3 -CE2 -CE1 -CT2 -HA 0.00000 5.02080E-01 3 -CE2 -CE1 -CT3 -HA 3.14159 2.09200E-01 3 -CP1 -C -N -CP1 3.14159 1.15060E+01 -2 -CP1 -C -N -CP1 0.00000 1.25520E+00 4 -CP2 -CP1 -N -C 0.00000 3.34720E+00 3 -CP2 -CP3 -N -C 3.14159 0.00000E+00 3 -CP2 -CP3 -N -CP1 0.00000 4.18400E-01 3 -CP2 -CP3 -NP -CP1 0.00000 3.34720E-01 3 -CP3 -N -C -CP1 3.14159 1.15060E+01 -2 -CP3 -N -C -CP1 0.00000 1.25520E+00 4 -CP3 -N -CP1 -C 0.00000 4.18400E-01 3 -CP3 -N -CP1 -CC 0.00000 4.18400E-01 3 -CP3 -N -CP1 -CP2 0.00000 4.18400E-01 3 -CP3 -NP -CP1 -C 0.00000 3.34720E-01 3 -CP3 -NP -CP1 -CC 0.00000 3.34720E-01 3 -CP3 -NP -CP1 -CD 0.00000 3.34720E-01 3 -CP3 -NP -CP1 -CP2 0.00000 3.34720E-01 3 -CPH2 -NR1 -CPH1 -CPH1 3.14159 5.85760E+01 2 -CPH2 -NR2 -CPH1 -CPH1 3.14159 5.85760E+01 2 -CPH2 -NR3 -CPH1 -CPH1 3.14159 5.02080E+01 2 -CPT -CA -CA -CA 3.14159 1.29704E+01 2 -CPT -CPT -CA -CA 3.14159 1.29704E+01 2 -CPT -CPT -CY -CA 3.14159 1.67360E+01 2 -CPT -CPT -NY -CA 3.14159 2.09200E+01 2 -CT1 -C -N -CP1 3.14159 1.15060E+01 -2 -CT1 -C -N -CP1 0.00000 1.25520E+00 4 -CT1 -C -N -CP3 3.14159 1.15060E+01 -2 -CT1 -C -N -CP3 0.00000 1.25520E+00 4 -CT1 -C -NH1 -CT1 0.00000 6.69440E+00 -1 -CT1 -C -NH1 -CT1 3.14159 1.04600E+01 2 -CT1 -CT1 -NH1 -C 0.00000 7.53120E+00 1 -CT1 -CT2 -CA -CA 3.14159 9.62320E-01 2 -CT1 -CT2 -CPH1 -CPH1 0.00000 8.36800E-01 -1 -CT1 -CT2 -CPH1 -CPH1 0.00000 1.12968E+00 -2 -CT1 -CT2 -CPH1 -CPH1 0.00000 0.00000E+00 3 -CT1 -CT2 -CY -CA 3.14159 9.62320E-01 2 -CT1 -CT2 -CY -CPT 3.14159 9.62320E-01 2 -CT1 -NH1 -C -CP1 0.00000 6.69440E+00 -1 -CT1 -NH1 -C -CP1 3.14159 1.04600E+01 2 -CT2 -C -N -CP1 3.14159 1.15060E+01 -2 -CT2 -C -N -CP1 0.00000 1.25520E+00 4 -CT2 -C -N -CP3 3.14159 1.15060E+01 -2 -CT2 -C -N -CP3 0.00000 1.25520E+00 4 -CT2 -C -NH1 -CT1 0.00000 6.69440E+00 -1 -CT2 -C -NH1 -CT1 3.14159 1.04600E+01 2 -CT2 -C -NH1 -CT2 0.00000 6.69440E+00 -1 -CT2 -C -NH1 -CT2 3.14159 1.04600E+01 2 -CT2 -C -NH1 -CT3 0.00000 6.69440E+00 -1 -CT2 -C -NH1 -CT3 3.14159 1.04600E+01 2 -CT2 -CA -CA -CA 3.14159 1.29704E+01 2 -CT2 -CPH1 -NR1 -CPH2 3.14159 1.25520E+01 2 -CT2 -CPH1 -NR2 -CPH2 3.14159 1.25520E+01 2 -CT2 -CPH1 -NR3 -CPH2 3.14159 1.04600E+01 2 -CT2 -CT1 -NH1 -C 0.00000 7.53120E+00 1 -CT2 -CT2 -CPH1 -CPH1 0.00000 1.67360E+00 1 -CT2 -CT2 -CT2 -CT2 0.00000 6.27600E-01 1 -CT2 -CT2 -NH1 -C 0.00000 7.53120E+00 1 -CT2 -CY -CPT -CA 3.14159 1.25520E+01 2 -CT2 -CY -CPT -CPT 3.14159 1.25520E+01 2 -CT2 -NH1 -C -CP1 0.00000 6.69440E+00 -1 -CT2 -NH1 -C -CP1 3.14159 1.04600E+01 2 -CT2 -NH1 -C -CT1 0.00000 6.69440E+00 -1 -CT2 -NH1 -C -CT1 3.14159 1.04600E+01 2 -CT2 -SM -SM -CT2 0.00000 4.18400E+00 -1 -CT2 -SM -SM -CT2 0.00000 1.71544E+01 -2 -CT2 -SM -SM -CT2 0.00000 3.76560E+00 3 -CT3 -C -N -CP1 3.14159 1.15060E+01 -2 -CT3 -C -N -CP1 0.00000 1.25520E+00 4 -CT3 -C -N -CP3 3.14159 1.15060E+01 -2 -CT3 -C -N -CP3 0.00000 1.25520E+00 4 -CT3 -C -NH1 -CT1 0.00000 6.69440E+00 -1 -CT3 -C -NH1 -CT1 3.14159 1.04600E+01 2 -CT3 -C -NH1 -CT2 0.00000 6.69440E+00 -1 -CT3 -C -NH1 -CT2 3.14159 1.04600E+01 2 -CT3 -C -NH1 -CT3 0.00000 6.69440E+00 -1 -CT3 -C -NH1 -CT3 3.14159 1.04600E+01 2 -CT3 -CA -CA -CA 3.14159 1.29704E+01 2 -CT3 -CE1 -CE2 -HE2 3.14159 2.17568E+01 2 -CT3 -CPH1 -NR1 -CPH2 3.14159 1.25520E+01 2 -CT3 -CT1 -NH1 -C 0.00000 7.53120E+00 1 -CT3 -CT2 -CA -CA 3.14159 9.62320E-01 2 -CT3 -CT2 -CPH1 -CPH1 0.00000 8.36800E-01 -1 -CT3 -CT2 -CPH1 -CPH1 0.00000 1.12968E+00 -2 -CT3 -CT2 -CPH1 -CPH1 0.00000 0.00000E+00 3 -CT3 -CT2 -CT2 -CT2 0.00000 6.27600E-01 1 -CT3 -CT2 -CT2 -CT3 0.00000 6.27600E-01 1 -CT3 -CT2 -CY -CA 3.14159 9.62320E-01 2 -CT3 -CT2 -CY -CPT 3.14159 9.62320E-01 2 -CT3 -CT2 -S -CT3 3.14159 1.00416E+00 -1 -CT3 -CT2 -S -CT3 0.00000 1.54808E+00 3 -CT3 -NH1 -C -CP1 0.00000 6.69440E+00 -1 -CT3 -NH1 -C -CP1 3.14159 1.04600E+01 2 -CT3 -NH1 -C -CT1 0.00000 6.69440E+00 -1 -CT3 -NH1 -C -CT1 3.14159 1.04600E+01 2 -CT3 -S -CT2 -CT2 3.14159 1.00416E+00 -1 -CT3 -S -CT2 -CT2 0.00000 1.54808E+00 3 -CT3 -SM -SM -CT3 0.00000 4.18400E+00 -1 -CT3 -SM -SM -CT3 0.00000 1.71544E+01 -2 -CT3 -SM -SM -CT3 0.00000 3.76560E+00 3 -CY -CA -NY -CPT 3.14159 2.09200E+01 2 -CY -CPT -CA -CA 3.14159 1.25520E+01 2 -CY -CPT -CPT -CA 3.14159 4.18400E+01 2 -H -NH1 -C -CP1 3.14159 1.04600E+01 2 -H -NH1 -C -CT1 3.14159 1.04600E+01 2 -H -NH1 -C -CT2 3.14159 1.04600E+01 2 -H -NH1 -C -CT3 3.14159 1.04600E+01 2 -H -NH1 -CT1 -C 0.00000 0.00000E+00 1 -H -NH1 -CT1 -CC 0.00000 0.00000E+00 1 -H -NH1 -CT1 -CD 0.00000 0.00000E+00 1 -H -NH1 -CT1 -CT1 0.00000 0.00000E+00 1 -H -NH1 -CT1 -CT2 0.00000 0.00000E+00 1 -H -NH1 -CT1 -CT3 0.00000 0.00000E+00 1 -H -NH1 -CT2 -C 0.00000 0.00000E+00 1 -H -NH1 -CT2 -CC 0.00000 0.00000E+00 1 -H -NH1 -CT2 -CD 0.00000 0.00000E+00 1 -H -NH1 -CT2 -CT2 0.00000 0.00000E+00 1 -H -NH1 -CT2 -CT3 0.00000 0.00000E+00 1 -H -NH2 -CC -CT1 3.14159 5.85760E+00 2 -H -NH2 -CC -CT2 3.14159 5.85760E+00 2 -H -NH2 -CC -CT3 3.14159 5.85760E+00 2 -H -NH2 -CC -CP1 3.14159 1.04600E+01 2 -H -NR1 -CPH1 -CPH1 3.14159 4.18400E+00 2 -H -NR1 -CPH1 -CT2 3.14159 4.18400E+00 2 -H -NR1 -CPH1 -CT3 3.14159 4.18400E+00 2 -H -NR3 -CPH1 -CPH1 3.14159 5.85760E+00 2 -H -NR3 -CPH1 -CT2 3.14159 1.25520E+01 2 -H -NR3 -CPH1 -CT3 3.14159 1.25520E+01 2 -H -NY -CA -CY 3.14159 3.34720E+00 2 -H -NY -CPT -CA 3.14159 3.34720E+00 2 -H -NY -CPT 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3.14159 4.18400E+00 2 -HA -CC -NH2 -H 3.14159 5.85760E+00 2 -HA -CP3 -N -C 3.14159 0.00000E+00 3 -HA -CP3 -N -CP1 0.00000 4.18400E-01 3 -HA -CP3 -NP -CP1 0.00000 3.34720E-01 3 -HA -CT1 -CT2 -CA 0.00000 1.67360E-01 3 -HA -CT2 -CPH1 -CPH1 0.00000 0.00000E+00 3 -HA -CT2 -CY -CA 3.14159 1.04600E+00 2 -HA -CT2 -CY -CPT 3.14159 1.04600E+00 2 -HA -CT2 -NH1 -C 0.00000 0.00000E+00 3 -HA -CT2 -NH1 -H 0.00000 0.00000E+00 3 -HA -CT2 -S -CT3 0.00000 1.17152E+00 3 -HA -CT3 -CPH1 -CPH1 0.00000 0.00000E+00 3 -HA -CT3 -CS -HA 0.00000 6.69440E-01 3 -HA -CT3 -CT2 -CA 0.00000 1.67360E-01 3 -HA -CT3 -NH1 -C 0.00000 0.00000E+00 3 -HA -CT3 -NH1 -H 0.00000 0.00000E+00 3 -HA -CT3 -S -CT2 0.00000 1.17152E+00 3 -HA -CY -CA -CPT 3.14159 5.02080E+00 2 -HA -CY -CA -HA 3.14159 5.02080E+00 2 -HA -CY -CPT -CA 3.14159 1.25520E+01 2 -HA -CY -CPT -CPT 3.14159 1.25520E+01 2 -HE1 -CE1 -CE1 -HE1 3.14159 4.18400E+00 2 -CT3 -CE1 -CE1 -HE1 3.14159 4.18400E+00 2 -HE1 -CE1 -CE2 -HE2 3.14159 2.17568E+01 2 -HE1 -CE1 -CT2 -HA 0.00000 0.00000E+00 3 -HE1 -CE1 -CT2 -CT3 0.00000 5.02080E-01 3 -HE1 -CE1 -CT3 -HA 0.00000 0.00000E+00 3 -HE2 -CE2 -CE1 -CT2 3.14159 2.17568E+01 2 -HE2 -CE2 -CE1 -CPB 3.14159 2.17568E+01 2 -HB -CP1 -N -C 0.00000 3.34720E+00 3 -HB -CP1 -N -CP3 0.00000 4.18400E-01 3 -HB -CP1 -NP -CP3 0.00000 3.34720E-01 3 -HB -CT1 -NH1 -C 0.00000 0.00000E+00 1 -HB -CT1 -NH1 -H 0.00000 0.00000E+00 1 -HB -CT2 -NH1 -C 0.00000 0.00000E+00 1 -HB -CT2 -NH1 -H 0.00000 0.00000E+00 1 -HB -CT3 -NH1 -C 0.00000 0.00000E+00 1 -HB -CT3 -NH1 -H 0.00000 0.00000E+00 1 -HC -NH2 -CT2 -CT2 0.00000 4.60240E-01 3 -HC -NH2 -CT2 -HA 0.00000 4.60240E-01 3 -HC -NH2 -CT2 -HB 0.00000 4.60240E-01 3 -HC -NH2 -CT2 -CD 0.00000 4.60240E-01 3 -HC -NP -CP1 -C 0.00000 3.34720E-01 3 -HC -NP -CP1 -CC 0.00000 3.34720E-01 3 -HC -NP -CP1 -CD 0.00000 3.34720E-01 3 -HC -NP -CP1 -CP2 0.00000 3.34720E-01 3 -HC -NP -CP1 -HB 0.00000 3.34720E-01 3 -HC -NP -CP3 -CP2 0.00000 3.34720E-01 3 -HC -NP -CP3 -HA 0.00000 3.34720E-01 3 -HP -CA -CA -CA 3.14159 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5 -CTL2 -CTL2 -CTL2 -CTL2 0.00000 2.69868E-01 -2 -CTL2 -CTL2 -CTL2 -CTL2 3.14159 6.26554E-01 -3 -CTL2 -CTL2 -CTL2 -CTL2 0.00000 3.95723E-01 -4 -CTL2 -CTL2 -CTL2 -CTL2 0.00000 4.70742E-01 5 -HAL3 -CTL3 -OSL -SL 0.00000 0.00000E+00 3 -CTL2 -OSL -SL -O2L 0.00000 0.00000E+00 3 -CTL3 -OSL -SL -O2L 0.00000 0.00000E+00 3 -HEL1 -CEL1 -CEL1 -HEL1 3.14159 4.18400E+00 2 -CTL3 -CEL1 -CEL1 -HEL1 3.14159 4.18400E+00 2 - -CEL1 -CEL1 - 3.14159 1.88280E+00 -1 - -CEL1 -CEL1 - 3.14159 3.55640E+01 2 - -CEL2 -CEL2 - 3.14159 2.05016E+01 2 -CTL2 -CEL1 -CEL2 -HEL2 3.14159 2.17568E+01 2 -CTL3 -CEL1 -CEL2 -HEL2 3.14159 2.17568E+01 2 -HEL1 -CEL1 -CEL2 -HEL2 3.14159 2.17568E+01 2 -CEL1 -CEL1 -CTL2 -HAL2 3.14159 1.25520E+00 3 -CEL1 -CEL1 -CTL3 -HAL3 3.14159 1.25520E+00 3 -CEL1 -CEL1 -CTL2 -CTL3 3.14159 3.76560E+00 -1 -CEL1 -CEL1 -CTL2 -CTL3 3.14159 8.36800E-01 2 -CEL1 -CEL1 -CTL2 -CTL2 3.14159 2.51040E+00 1 -CEL1 -CTL2 -CTL2 -CTL3 1.57080 1.25520E+00 -1 -CEL1 -CTL2 -CTL2 -CTL3 0.00000 8.36800E-01 -2 -CEL1 -CTL2 -CTL2 -CTL3 3.14159 1.04600E+00 3 -CEL1 -CTL2 -CTL2 -CTL2 1.57080 1.25520E+00 -1 -CEL1 -CTL2 -CTL2 -CTL2 0.00000 8.36800E-01 -2 -CEL1 -CTL2 -CTL2 -CTL2 3.14159 1.04600E+00 3 -CEL2 -CEL1 -CTL2 -CTL2 3.14159 2.09200E+00 -1 -CEL2 -CEL1 -CTL2 -CTL2 3.14159 5.43920E+00 3 -CEL2 -CEL1 -CTL2 -CTL3 3.14159 2.09200E+00 -1 -CEL2 -CEL1 -CTL2 -CTL3 3.14159 5.43920E+00 3 -CEL2 -CEL1 -CTL2 -HAL2 0.00000 5.02080E-01 3 -CEL2 -CEL1 -CTL3 -HAL3 3.14159 2.09200E-01 3 -HEL1 -CEL1 -CTL2 -CTL2 0.00000 5.02080E-01 3 -HEL1 -CEL1 -CTL2 -CTL3 0.00000 5.02080E-01 3 -HEL1 -CEL1 -CTL2 -HAL2 0.00000 0.00000E+00 3 -HEL1 -CEL1 -CTL3 -HAL3 0.00000 0.00000E+00 3 -CEL2 -CEL1 -CTL2 -CEL1 3.14159 5.02080E+00 -1 -CEL2 -CEL1 -CTL2 -CEL1 3.14159 1.67360E+00 -2 -CEL2 -CEL1 -CTL2 -CEL1 3.14159 5.43920E+00 3 -CEL1 -CTL2 -CEL1 -HEL1 0.00000 0.00000E+00 -2 -CEL1 -CTL2 -CEL1 -HEL1 0.00000 0.00000E+00 3 -CEL1 -CEL1 -CTL2 -CEL1 3.14159 4.18400E+00 -1 -CEL1 -CEL1 -CTL2 -CEL1 0.00000 4.18400E-01 -2 -CEL1 -CEL1 -CTL2 -CEL1 3.14159 1.25520E+00 -3 -CEL1 -CEL1 -CTL2 -CEL1 0.00000 8.36800E-01 4 -Improper dihedrals -CPB -CPA -NPH -CPA 0.00000 1.74054E+02 -CPB - - -CE1 0.00000 7.53120E+02 -CT2 - - -CPB 0.00000 7.53120E+02 -CT3 - - -CPB 0.00000 7.53120E+02 -HA -CPA -CPA -CPM 0.00000 2.46019E+02 -HE2 -HE2 -CE2 -CE2 0.00000 2.51040E+01 -HR1 -NR1 -NR2 -CPH2 0.00000 4.18400E+00 -HR1 -NR2 -NR1 -CPH2 0.00000 4.18400E+00 -HR3 -CPH1 -NR1 -CPH1 0.00000 4.18400E+00 -HR3 -CPH1 -NR2 -CPH1 0.00000 4.18400E+00 -HR3 -CPH1 -NR3 -CPH1 0.00000 8.36800E+00 -HR3 -NR1 -CPH1 -CPH1 0.00000 4.18400E+00 -HR3 -NR2 -CPH1 -CPH1 0.00000 4.18400E+00 -N -C -CP1 -CP3 0.00000 0.00000E+00 -NC2 - - -C 0.00000 3.34720E+02 -NH1 - - -H 0.00000 1.67360E+02 -NH2 - - -H 0.00000 3.34720E+01 -NPH -CPA -CPA -FE 0.00000 1.14976E+03 -NPH -CPA -CPB -CPB 0.00000 3.39741E+02 -NPH -CPA -CPM -CPA 0.00000 1.53134E+02 -NPH -CPM -CPB -CPA 0.00000 2.73634E+02 -NR1 -CPH1 -CPH2 -H 0.00000 3.76560E+00 -NR1 -CPH2 -CPH1 -H 0.00000 3.76560E+00 -NR3 -CPH1 -CPH2 -H 0.00000 1.00416E+01 -NR3 -CPH2 -CPH1 -H 0.00000 1.00416E+01 -NY -CA -CY -CPT 0.00000 8.36800E+02 -O -CP1 -NH2 -CC 0.00000 3.76560E+02 -O -CT1 -NH2 -CC 0.00000 3.76560E+02 -O -CT2 -NH2 -CC 0.00000 3.76560E+02 -O -CT3 -NH2 -CC 0.00000 3.76560E+02 -O -HA -NH2 -CC 0.00000 3.76560E+02 -O -N -CT2 -CC 0.00000 1.00416E+03 -O -NH2 -CP1 -CC 0.00000 3.76560E+02 -O -NH2 -CT1 -CC 0.00000 3.76560E+02 -O -NH2 -CT2 -CC 0.00000 3.76560E+02 -O -NH2 -CT3 -CC 0.00000 3.76560E+02 -O -NH2 -HA -CC 0.00000 3.76560E+02 -O - - -C 0.00000 1.00416E+03 -OB - - -CD 0.00000 8.36800E+02 -OC - - -CC 0.00000 8.03328E+02 -CC - - -CT1 0.00000 8.03328E+02 -CC - - -CT2 0.00000 8.03328E+02 -CC - - -CT3 0.00000 8.03328E+02 -OBL - - -CL 0.00000 8.36800E+02 -HEL2 -HEL2 -CEL2 -CEL2 0.00000 2.51040E+01 -OCL - - -CL 0.00000 8.03328E+02 -OCL - - -CCL 0.00000 8.03328E+02 -Atom types -# -# Definition of the atom types -# -# This file contains the definition of AMBER atom types in terms of number and -# type of neighbor atoms. -# -# Note that the order in which the definitions are given is important. -# For each atom the last applicable entry in this file will be used, i.e. -# atom type definitions are given in increasing specificity. -# -# Atomic number increased by 200 means singly protonated -# 400 doubly -# 600 triply -# 800 un-protonated -# 1000 one non-hydrogen -# 2000 two non-hydrogens -# 3000 three non-hydrogens -# 4000 four non-hydrogens -# -# Atom number 3500 would signify any unprotonated atom with three non-hydrogens -# -# -# Each entry contains: -# -# 1 a4 atom type name -# -# 2 i7 atomic number -# -# 3 i3 atom saturation : 0 = undetermined, always applies -# 1 = aliphatic; -# 2 = double bond; -# 3 = aromatic; -# -# 4 i5 aliphatic ring : -1 = not in aliphatic ring -# 0 = any -# 1 = in at least one aliphatic ring -# 3 = in 3-membered aliphatic ring -# 4 = in 4-membered aliphatic ring -# 5 = in 5-membered aliphatic ring -# 6 = in 6-membered aliphatic ring -# 56 = junction 5 & 6 membered aliphatic rings -# 66 = junction two 6 membered aliphatic rings -# -# 5 i5 aromatic ring : -1 = not in aromatic ring -# 0 = any -# 1 = in at least one aromatic ring -# 5 = in 5-membered aromatic ring -# 6 = in 6-membered aromatic ring -# 56 = junction 5 & 6 membered aromatic rings -# 66 = junction two 6 membered aromatic rings -# 666 = junction three 6 membered aromatic rings -# -# 6 i3 number of neighbors : -1 = no neighbors -# 0 = any number of neighbors -# -# 7 i7 atom num neighbor 1 -# -# 8 i3 num n1 neighbors 0 = any number of neighbors -# -# 9 i7 atom num neighb n11 -# -# 10 i7 atom num neighb n12 -# -# 11 i7 atom num neighb n13 -# -# 12 i7 atom num neighbor 2 -# -# 13 i3 num n2 neighbors 0 = any number of neighbors -# -# 14 i7 atom num neighb n21 -# -# 15 i7 atom num neighb n22 -# -# 16 i7 atom num neighb n23 -# -# 17 i7 atom num neighbor 3 -# -# 18 i3 num n3 neighbors 0 = any number of neighbors -# -# 19 i7 atom num neighb n31 -# -# 20 i7 atom num neighb n32 -# -# 21 i7 atom num neighb n33 -# -# -End diff --git a/src/data/charmm_s/par_all27_prot_na.par b/src/data/charmm_s/par_all27_prot_na.par deleted file mode 100644 index a437bb8..0000000 --- a/src/data/charmm_s/par_all27_prot_na.par +++ /dev/null @@ -1,2554 +0,0 @@ -CHARMM22 December, 2003 standard Proteins and Nucleic Acids parameter file for ARGOS 7.0 -Electrostatic 1-4 scaling factor 1.000000 -Relative dielectric constant 1.000000 -Parameters epsilon R* -Atoms -C 12.01100 4.60240E-01 2.00000E-01 1 1111111111 - 6 4.60240E-01 2.00000E-01 -CA 12.01100 2.92880E-01 1.99240E-01 1 1111111111 - 6 2.92880E-01 1.99240E-01 -CC 12.01100 2.92880E-01 2.00000E-01 1 1111111111 - 6 2.92880E-01 2.00000E-01 -CD 12.01100 2.92880E-01 2.00000E-01 1 1111111111 - 6 2.92880E-01 2.00000E-01 -CE1 12.01100 2.84512E-01 2.09000E-01 1 1111111111 - 6 2.84512E-01 2.09000E-01 -CE2 12.01100 2.67776E-01 2.08000E-01 1 1111111111 - 6 2.67776E-01 2.08000E-01 -CM 12.01100 4.60240E-01 2.10000E-01 1 1111111111 - 6 4.60240E-01 2.10000E-01 -CP1 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CP2 12.01100 2.30120E-01 2.17500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CP3 12.01100 2.30120E-01 2.17500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CPA 12.01100 3.76560E-01 1.80000E-01 1 1111111111 - 6 3.76560E-01 1.80000E-01 -CPB 12.01100 3.76560E-01 1.80000E-01 1 1111111111 - 6 3.76560E-01 1.80000E-01 -CPH1 12.01100 2.09200E-01 1.80000E-01 1 1111111111 - 6 2.09200E-01 1.80000E-01 -CPH2 12.01100 2.09200E-01 1.80000E-01 1 1111111111 - 6 2.09200E-01 1.80000E-01 -CPM 12.01100 3.76560E-01 1.80000E-01 1 1111111111 - 6 3.76560E-01 1.80000E-01 -CPT 12.01100 3.76560E-01 1.80000E-01 1 1111111111 - 6 3.76560E-01 1.90000E-01 -CS 12.01100 4.60240E-01 2.20000E-01 1 1111111111 - 6 4.60240E-01 2.20000E-01 -CST 12.01100 2.42672E-01 1.56300E-01 1 1111111111 - 6 2.42672E-01 1.56300E-01 -CT1 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CT2 12.01100 2.30120E-01 2.17500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CT3 12.01100 3.34720E-01 2.06000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CY 12.01100 2.92880E-01 1.99240E-01 1 1111111111 - 6 2.92880E-01 1.99240E-01 -CT 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CT1x 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CT2x 12.01100 2.34304E-01 2.01000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CT3x 12.01100 3.26352E-01 2.04000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -H 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HA 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HE1 1.00800 1.29704E-01 1.25000E-01 1 1111111111 - 1 1.29704E-01 1.25000E-01 -HE2 1.00800 1.08784E-01 1.26000E-01 1 1111111111 - 1 1.08784E-01 1.26000E-01 -HB 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HC 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HP 1.00800 1.25520E-01 1.35820E-01 1 1111111111 - 1 1.25520E-01 1.35820E-01 -HR1 1.00800 1.92464E-01 9.00000E-02 1 1111111111 - 1 1.92464E-01 9.00000E-02 -HR2 1.00800 1.92464E-01 7.00000E-02 1 1111111111 - 1 1.92464E-01 7.00000E-02 -HR3 1.00800 3.26352E-02 1.46800E-01 1 1111111111 - 1 3.26352E-02 1.46800E-01 -HS 1.00800 4.18400E-01 4.50000E-02 1 1111111111 - 1 4.18400E-01 4.50000E-02 -HT 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HA1 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HA2 1.00800 1.17152E-01 1.34000E-01 1 1111111111 - 1 1.17152E-01 1.34000E-01 -HA3 1.00800 1.00416E-01 1.34000E-01 1 1111111111 - 1 1.00416E-01 1.34000E-01 -N 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 4.18400E-04 1.85000E-01 -NC2 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NH1 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.55000E-01 -NH2 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NH3 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NP 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NPH 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NR1 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NR2 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NR3 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NY 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -O 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.40000E-01 -OB 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.40000E-01 -OC 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -OH1 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -OM 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -OS 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -OST 15.99900 6.90360E-01 1.69200E-01 1 1111111111 - 8 6.90360E-01 1.69200E-01 -OT 15.99900 6.36386E-01 1.76820E-01 1 1111111111 - 8 6.36386E-01 1.76820E-01 -S 32.06000 1.88280E+00 2.00000E-01 1 1111111111 - 16 1.88280E+00 2.00000E-01 -SM 32.06000 1.58992E+00 1.97500E-01 1 1111111111 - 16 1.58992E+00 1.97500E-01 -SP 32.06000 1.88280E+00 2.20000E-01 1 1111111111 - 16 1.88280E+00 2.20000E-01 -SS 32.06000 1.96648E+00 2.20000E-01 1 1111111111 - 16 1.96648E+00 2.20000E-01 -SOD 22.98977 1.96230E-01 1.36375E-01 1 1111111111 - 11 1.96230E-01 1.36375E-01 -POT 39.10200 3.64008E-01 1.76375E-01 1 1111111111 - 19 3.64008E-01 1.76375E-01 -CLA 35.45000 6.27600E-01 2.27000E-01 1 1111111111 - 17 6.27600E-01 2.27000E-01 -CAL 40.08000 5.02080E-01 1.36700E-01 1 1111111111 - 20 5.02080E-01 1.36700E-01 -MG 24.30500 6.27600E-02 1.18500E-01 1 1111111111 - 12 6.27600E-02 1.18500E-01 -CES 132.90000 7.94960E-01 2.10000E-01 1 1111111111 - 55 7.94960E-01 2.10000E-01 -ZN 65.37000 1.04600E+00 1.09000E-01 1 1111111111 - 30 1.04600E+00 1.09000E-01 -FE 55.84700 0.00000E+00 6.50000E-02 1 1111111111 - 26 0.00000E+00 6.50000E-02 -HE 4.00260 8.89937E-02 1.48000E-01 1 1111111111 - 2 8.89937E-02 1.48000E-01 -NE 20.17970 3.59824E-01 1.53000E-01 1 1111111111 - 10 3.59824E-01 1.53000E-01 -CLAL 35.45300 1.25520E-01 1.90820E-01 1 1111111111 - 17 1.25520E-01 1.90820E-01 -DUM 0.00000 0.00000E+00 0.00000E+00 1 1111111111 - 0 0.00000E+00 0.00000E+00 -CAP 12.01100 2.92880E-01 1.99240E-01 1 1111111111 - 12 2.92880E-01 1.99240E-01 -FA 18.99800 5.02080E-01 1.70000E-01 1 1111111111 - 9 5.02080E-01 1.70000E-01 -CN 12.01100 8.36800E-01 1.75000E-01 1 1111111111 - 6 8.36800E-01 1.75000E-01 -NC 14.00700 2.51040E+00 1.85000E-01 1 1111111111 - 7 2.51040E+00 1.85000E-01 -OCA 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.40000E-01 -COA 12.01100 4.60240E-01 2.00000E-01 1 1111111111 - 8 4.60240E-01 2.00000E-01 -CF1 12.01100 2.51040E-01 1.90000E-01 1 1111111111 - 6 2.51040E-01 1.90000E-01 -CF2 12.01100 1.75728E-01 2.05000E-01 1 1111111111 - 6 1.75728E-01 2.05000E-01 -CF3 12.01100 8.36800E-02 2.30000E-01 1 1111111111 - 6 8.36800E-02 2.30000E-01 -HF1 1.00800 1.17152E-01 1.32000E-01 1 1111111111 - 1 1.17152E-01 1.32000E-01 -HF2 1.00800 1.25520E-01 1.30000E-01 1 1111111111 - 1 1.25520E-01 1.30000E-01 -F1 18.99800 5.64840E-01 1.63000E-01 1 1111111111 - 9 5.64840E-01 1.63000E-01 -F2 18.99800 4.39320E-01 1.63000E-01 1 1111111111 - 9 4.39320E-01 1.63000E-01 -F3 18.99800 4.05848E-01 1.60000E-01 1 1111111111 - 9 4.05848E-01 1.60000E-01 -C3 15.03500 8.36800E-02 2.27500E-01 1 1111111111 - 6 8.36800E-02 2.27500E-01 -CC1A 12.01100 2.84512E-01 2.09000E-01 1 1111111111 - 6 2.84512E-01 2.09000E-01 -CC1B 12.01100 2.84512E-01 2.09000E-01 1 1111111111 - 6 2.84512E-01 2.09000E-01 -CC2 12.01100 2.67776E-01 2.08000E-01 1 1111111111 - 6 2.67776E-01 2.08000E-01 -NS1 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NS2 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -HN1 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HN2 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HN3 1.00800 1.92464E-01 1.10000E-01 1 1111111111 - 1 1.92464E-01 1.10000E-01 -HNP 1.00800 1.25520E-01 1.35820E-01 1 1111111111 - 1 1.25520E-01 1.35820E-01 -HN3B 1.00800 1.92464E-01 9.00000E-02 1 1111111111 - 1 1.92464E-01 9.00000E-02 -HN3C 1.00800 1.25520E-01 1.35820E-01 1 1111111111 - 1 1.25520E-01 1.35820E-01 -HN4 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HN5 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HN6 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HN7 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HN8 1.00800 1.17152E-01 1.34000E-01 1 1111111111 - 1 1.17152E-01 1.34000E-01 -HN9 1.00800 1.00416E-01 1.34000E-01 1 1111111111 - 1 1.00416E-01 1.34000E-01 -HNE1 1.00800 1.29704E-01 1.25000E-01 1 1111111111 - 1 1.29704E-01 1.25000E-01 -HNE2 1.00800 1.08784E-01 1.26000E-01 1 1111111111 - 1 1.08784E-01 1.26000E-01 -NN1 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN1C 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN2 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN2B 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN2C 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN2G 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN2U 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN3 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN3A 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN3G 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN3I 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NN4 14.00700 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-CN3 0.00000 1.25520E+02 -HN3B - - -CN3A 0.00000 1.08784E+02 -HN3B - - -CN3B 0.00000 1.08784E+02 -HN2 -CN3 -CN3B -NN2 0.00000 4.18400E+02 -HN1 -HN1 -CN1A -NN1 0.00000-4.18400E+01 -ON1 - - -CN1A 0.00000 3.34720E+02 -HN3 - - -CN3C 0.00000 4.43504E+02 -HN6 - - -CN3C 0.00000 4.43504E+02 -HN8 -CN3 -CN3 -CN8 0.00000 1.50624E+02 -Atom types -# -# Definition of the atom types -# -# This file contains the definition of AMBER atom types in terms of number and -# type of neighbor atoms. -# -# Note that the order in which the definitions are given is important. -# For each atom the last applicable entry in this file will be used, i.e. -# atom type definitions are given in increasing specificity. -# -# Atomic number increased by 200 means singly protonated -# 400 doubly -# 600 triply -# 800 un-protonated -# 1000 one non-hydrogen -# 2000 two non-hydrogens -# 3000 three non-hydrogens -# 4000 four non-hydrogens -# -# Atom number 3500 would signify any unprotonated atom with three non-hydrogens -# -# -# Each entry contains: -# -# 1 a4 atom type name -# -# 2 i7 atomic number -# -# 3 i3 atom saturation : 0 = undetermined, always applies -# 1 = aliphatic; -# 2 = double bond; -# 3 = aromatic; -# -# 4 i5 aliphatic ring : -1 = not in aliphatic ring -# 0 = any -# 1 = in at least one aliphatic ring -# 3 = in 3-membered aliphatic ring -# 4 = in 4-membered aliphatic ring -# 5 = in 5-membered aliphatic ring -# 6 = in 6-membered aliphatic ring -# 56 = junction 5 & 6 membered aliphatic rings -# 66 = junction two 6 membered aliphatic rings -# -# 5 i5 aromatic ring : -1 = not in aromatic ring -# 0 = any -# 1 = in at least one aromatic ring -# 5 = in 5-membered aromatic ring -# 6 = in 6-membered aromatic ring -# 56 = junction 5 & 6 membered aromatic rings -# 66 = junction two 6 membered aromatic rings -# 666 = junction three 6 membered aromatic rings -# -# 6 i3 number of neighbors : -1 = no neighbors -# 0 = any number of neighbors -# -# 7 i7 atom num neighbor 1 -# -# 8 i3 num n1 neighbors 0 = any number of neighbors -# -# 9 i7 atom num neighb n11 -# -# 10 i7 atom num neighb n12 -# -# 11 i7 atom num neighb n13 -# -# 12 i7 atom num neighbor 2 -# -# 13 i3 num n2 neighbors 0 = any number of neighbors -# -# 14 i7 atom num neighb n21 -# -# 15 i7 atom num neighb n22 -# -# 16 i7 atom num neighb n23 -# -# 17 i7 atom num neighbor 3 -# -# 18 i3 num n3 neighbors 0 = any number of neighbors -# -# 19 i7 atom num neighb n31 -# -# 20 i7 atom num neighb n32 -# -# 21 i7 atom num neighb n33 -# -# -End diff --git a/src/data/charmm_s/par_all32_lipid.par b/src/data/charmm_s/par_all32_lipid.par deleted file mode 100644 index 3a22058..0000000 --- a/src/data/charmm_s/par_all32_lipid.par +++ /dev/null @@ -1,388 +0,0 @@ -CHARMM27 Lipid Parameter File December, 2003 file for ARGOS 7.0 -Electrostatic 1-4 scaling factor 1.000000 -Relative dielectric constant 1.000000 -Parameters epsilon R* -Atoms -HOL 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HAL1 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HAL2 1.00800 1.17152E-01 1.34000E-01 1 1111111111 - 1 1.17152E-01 1.34000E-01 -HAl3 1.00800 1.00416E-01 1.34000E-01 1 1111111111 - 1 1.00416E-01 1.34000E-01 -HBL 1.00800 9.20480E-02 1.32000E-01 1 1111111111 - 1 9.20480E-02 1.32000E-01 -HCL 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HT 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -HL 1.00800 1.92464E-01 7.00000E-02 1 1111111111 - 1 1.92464E-01 7.00000E-02 -HEL1 1.00800 1.29704E-01 1.25000E-01 1 1111111111 - 1 1.29704E-01 1.25000E-01 -HEL2 1.00800 1.08784E-01 1.26000E-01 1 1111111111 - 1 1.08784E-01 1.26000E-01 -CL 12.01100 2.92880E-01 2.00000E-01 1 1111111111 - 6 2.92880E-01 2.00000E-01 -CCL 12.01100 2.92880E-01 2.00000E-01 1 1111111111 - 6 2.92880E-01 2.00000E-01 -CTL1 12.01100 8.36800E-02 2.27500E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CTL2 12.01100 2.34304E-01 2.01000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CTL3 12.01100 3.26352E-01 2.04000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CTL5 12.01100 3.34720E-01 2.06000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CEL1 12.01100 2.84512E-01 2.09000E-01 1 1111111111 - 6 2.84512E-01 2.09000E-01 -CEL2 12.01100 2.67776E-01 2.08000E-01 1 1111111111 - 6 2.67776E-01 2.08000E-01 -OBL 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.40000E-01 -OCL 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -O2L 15.99900 5.02080E-01 1.70000E-01 1 1111111111 - 8 5.02080E-01 1.70000E-01 -OHL 15.99900 6.36386E-01 1.77000E-01 1 1111111111 - 8 6.36386E-01 1.77000E-01 -OSL 15.99900 4.18400E-01 1.65000E-01 1 1111111111 - 8 4.18400E-01 1.65000E-01 -OT 15.99900 6.36386E-01 1.76820E-01 1 1111111111 - 8 6.36386E-01 1.76820E-01 -NH3L 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -NTL 14.00700 8.36800E-01 1.85000E-01 1 1111111111 - 7 8.36800E-01 1.85000E-01 -SL 32.06000 1.96648E+00 2.10000E-01 1 1111111111 - 16 1.96648E+00 2.10000E-01 -PL 30.97400 2.44764E+00 2.15000E-01 1 1111111111 - 15 2.44764E+00 2.15000E-01 -DUM 0.00000 0.00000E+00 0.00000E+00 1 1111111111 - 0 0.00000E+00 0.00000E+00 -SOD 22.98977 1.96230E-01 1.36375E-01 1 1111111111 - 11 1.96230E-01 1.36375E-01 -POT 39.10200 3.64008E-01 1.76375E-01 1 1111111111 - 19 3.64008E-01 1.76375E-01 -CLA 35.45000 6.27600E-01 2.27000E-01 1 1111111111 - 17 6.27600E-01 2.27000E-01 -CAL 40.08000 5.02080E-01 1.36700E-01 1 1111111111 - 20 5.02080E-01 1.36700E-01 -MG 24.30500 6.27600E-02 1.18500E-01 1 1111111111 - 12 6.27600E-02 1.18500E-01 -CES 132.90000 7.94960E-01 2.10000E-01 1 1111111111 - 55 7.94960E-01 2.10000E-01 -ZN 65.37000 1.04600E+00 1.09000E-01 1 1111111111 - 30 1.04600E+00 1.09000E-01 -Cross -Bonds -CTL3 -CL 0.15220 1.67360E+05 -CTL2 -CL 0.15220 1.67360E+05 -CTL1 -CL 0.15220 1.67360E+05 -CTL1 -CCL 0.15220 1.67360E+05 -OBL -CL 0.12200 6.27600E+05 -OCL -CL 0.12600 4.39320E+05 -OCL -CCL 0.12600 4.39320E+05 -OSL -CL 0.13340 1.25520E+05 -OHL -CL 0.14000 1.92464E+05 -HOL -OHL 0.09600 4.56056E+05 -CTL1 -HAL1 0.11110 2.58571E+05 -CTL1 -HBL 0.10800 2.76144E+05 -CTL2 -HAL2 0.11110 2.58571E+05 -CTL3 -HAL3 0.11110 2.69450E+05 -CTL3 -OSL 0.14300 2.84512E+05 -CTL2 -OSL 0.14300 2.84512E+05 -CTL1 -OSL 0.14300 2.84512E+05 -OSL -PL 0.16000 2.25936E+05 -O2L -PL 0.14800 4.85344E+05 -OHL -PL 0.15900 1.98322E+05 -NH3L -HCL 0.10400 3.43088E+05 -NH3L -CTL1 0.14800 1.67360E+05 -NH3L -CTL2 0.15100 2.18405E+05 -NTL -CTL2 0.15100 1.79912E+05 -NTL -CTL5 0.15100 1.79912E+05 -CTL5 -HL 0.10800 2.51040E+05 -CTL2 -HL 0.10800 2.51040E+05 -CTL1 -CTL1 0.15000 1.86188E+05 -CTL1 -CTL2 0.15380 1.86188E+05 -CTL1 -CTL3 0.15380 1.86188E+05 -CTL2 -CTL2 0.15300 1.86188E+05 -CTL2 -CTL3 0.15280 1.86188E+05 -CTL3 -CTL3 0.15300 1.86188E+05 -OHL -CTL1 0.14200 3.58150E+05 -OHL -CTL2 0.14200 3.58150E+05 -OHL -CTL3 0.14200 3.58150E+05 -SL -O2L 0.14480 4.51872E+05 -SL -OSL 0.15750 2.09200E+05 -HT -HT 0.15139 0.00000E+00 -HT -OT 0.09572 3.76560E+05 -CEL2 -CEL2 0.13300 4.26768E+05 -HEL2 -CEL2 0.11000 3.05432E+05 -CEL1 -CTL3 0.15040 3.20494E+05 -CEL1 -CEL2 0.13420 4.18400E+05 -HEL1 -CEL1 0.11000 3.01666E+05 -CEL1 -CTL2 0.15020 3.05432E+05 -CEL1 -CEL1 0.13400 3.68192E+05 -Angles -OBL -CL -CTL3 2.18166 5.85760E+02 0.24420 1.67360E+02 -OBL -CL -CTL2 2.18166 5.85760E+02 0.24420 1.67360E+02 -OBL -CL -CTL1 2.18166 5.85760E+02 0.24420 1.67360E+02 -OSL -CL -OBL 2.19737 7.53120E+02 0.22576 1.33888E+03 -CL -OSL -CTL1 1.91288 3.34720E+02 0.22651 2.51040E+02 -CL -OSL -CTL2 1.91288 3.34720E+02 0.22651 2.51040E+02 -CL -OSL -CTL3 1.91288 3.34720E+02 0.22651 2.51040E+02 -HAL2 -CTL2 -CL 1.91114 2.76144E+02 0.21630 2.51040E+02 -HAL3 -CTL3 -CL 1.91114 2.76144E+02 0.21630 2.51040E+02 -CTL2 -CTL1 -CCL 1.88496 4.35136E+02 0.00000 0.00000E+00 -CTL2 -CTL2 -CL 1.88496 4.35136E+02 0.00000 0.00000E+00 -CTL3 -CTL2 -CL 1.88496 4.35136E+02 0.00000 0.00000E+00 -OSL -CL -CTL3 1.90241 4.60240E+02 0.23260 1.67360E+02 -OSL -CL -CTL2 1.90241 4.60240E+02 0.23260 1.67360E+02 -OSL -CL -CTL1 1.90241 4.60240E+02 0.23260 1.67360E+02 -OHL -CL -OBL 2.14675 4.18400E+02 0.22620 1.75728E+03 -OCL -CCL -CTL1 2.05949 3.34720E+02 0.23880 4.18400E+02 -OCL -CL -CTL2 2.05949 3.34720E+02 0.23880 4.18400E+02 -OCL -CL -CTL3 2.05949 3.34720E+02 0.23880 4.18400E+02 -OCL -CL -OCL 2.16421 8.36800E+02 0.22250 5.85760E+02 -OCL -CCL -OCL 2.16421 8.36800E+02 0.22250 5.85760E+02 -OHL -CL -CTL3 1.92859 4.60240E+02 0.00000 0.00000E+00 -OHL -CL -CTL2 1.92859 4.60240E+02 0.00000 0.00000E+00 -HOL -OHL -CL 2.00713 4.60240E+02 0.00000 0.00000E+00 -OSL -CTL1 -CTL2 1.92161 6.33458E+02 0.00000 0.00000E+00 -OSL -CTL1 -CTL3 1.92161 6.33458E+02 0.00000 0.00000E+00 -OSL -CTL2 -CTL1 1.92161 6.33458E+02 0.00000 0.00000E+00 -OSL -CTL2 -CTL2 1.92161 6.33458E+02 0.00000 0.00000E+00 -OSL -CTL2 -CTL3 1.92161 6.33458E+02 0.00000 0.00000E+00 -HAL2 -CTL2 -HAL2 1.90241 2.97064E+02 0.18020 4.51872E+01 -HAL3 -CTL3 -HAL3 1.89194 2.97064E+02 0.18020 4.51872E+01 -HAL1 -CTL1 -OSL 1.91114 5.02080E+02 0.00000 0.00000E+00 -HAL2 -CTL2 -OSL 1.91114 5.02080E+02 0.00000 0.00000E+00 -HAL3 -CTL3 -OSL 1.91114 5.02080E+02 0.00000 0.00000E+00 -CTL2 -OSL -PL 2.09440 1.67360E+02 0.23300 2.92880E+02 -CTL3 -OSL -PL 2.09440 1.67360E+02 0.23300 2.92880E+02 -HOL -OHL -PL 2.00713 2.51040E+02 0.23000 3.34720E+02 -OSL -PL -OSL 1.82038 6.69440E+02 0.00000 0.00000E+00 -OSL -PL -O2L 1.94779 8.27595E+02 0.00000 0.00000E+00 -OSL -PL -OHL 1.88496 4.02501E+02 0.00000 0.00000E+00 -O2L -PL -O2L 2.09440 1.00416E+03 0.00000 0.00000E+00 -O2L -PL -OHL 1.88897 8.27595E+02 0.00000 0.00000E+00 -NTL -CTL2 -HL 1.91114 3.34720E+02 0.21300 2.25936E+02 -NTL -CTL5 -HL 1.91114 3.34720E+02 0.21300 2.25936E+02 -HL -CTL2 -HL 1.91114 2.00832E+02 0.17670 2.34304E+02 -HL -CTL5 -HL 1.91114 2.00832E+02 0.17670 2.34304E+02 -CTL2 -NTL -CTL2 1.91114 5.02080E+02 0.24660 2.17568E+02 -CTL5 -NTL -CTL2 1.91114 5.02080E+02 0.24660 2.17568E+02 -CTL5 -NTL -CTL5 1.91114 5.02080E+02 0.24660 2.17568E+02 -HL -CTL2 -CTL2 1.92161 2.79742E+02 0.21790 1.88531E+02 -HL -CTL2 -CTL3 1.92161 2.79742E+02 0.21790 1.88531E+02 -HBL -CTL1 -CCL 1.91114 4.18400E+02 0.00000 0.00000E+00 -HBL -CTL1 -CTL2 1.93732 2.92880E+02 0.00000 0.00000E+00 -HAL1 -CTL1 -CTL1 1.92161 2.88696E+02 0.21790 1.88531E+02 -HAL1 -CTL1 -CTL2 1.92161 2.88696E+02 0.21790 1.88531E+02 -HAL1 -CTL1 -CTL3 1.92161 2.88696E+02 0.21790 1.88531E+02 -HAL2 -CTL2 -CTL1 1.92161 2.21752E+02 0.21790 1.88531E+02 -HAL2 -CTL2 -CTL2 1.92161 2.21752E+02 0.21790 1.88531E+02 -HAL2 -CTL2 -CTL3 1.92161 2.89533E+02 0.21790 1.88531E+02 -HAL3 -CTL3 -CTL1 1.92161 2.79742E+02 0.21790 1.88531E+02 -HAL3 -CTL3 -CTL2 1.92161 2.89533E+02 0.21790 1.88531E+02 -HAL3 -CTL3 -CTL3 1.92161 3.13800E+02 0.21790 1.88531E+02 -NTL -CTL2 -CTL2 2.00713 5.66514E+02 0.00000 0.00000E+00 -NTL -CTL2 -CTL3 2.00713 5.66514E+02 0.00000 0.00000E+00 -HCL -NH3L -CTL1 1.91114 2.51040E+02 0.20740 1.67360E+02 -HCL -NH3L -CTL2 1.91114 2.76144E+02 0.20560 3.34720E+01 -HCL -NH3L -HCL 1.91114 3.43088E+02 0.00000 0.00000E+00 -NH3L -CTL1 -CCL 1.91986 3.65682E+02 0.00000 0.00000E+00 -NH3L -CTL1 -CTL2 1.91986 5.66514E+02 0.00000 0.00000E+00 -NH3L -CTL2 -CTL2 1.91986 5.66514E+02 0.00000 0.00000E+00 -NH3L -CTL1 -HBL 1.87623 4.30952E+02 0.00000 0.00000E+00 -NH3L -CTL2 -HAL2 1.87623 3.76560E+02 0.20836 2.92880E+02 -CTL1 -CTL1 -CTL1 1.93732 4.46433E+02 0.25610 6.69440E+01 -CTL1 -CTL1 -CTL2 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL1 -CTL1 -CTL3 1.89368 4.46433E+02 0.25610 6.69440E+01 -CTL1 -CTL2 -CTL1 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL1 -CTL2 -CTL2 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL1 -CTL2 -CTL3 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL2 -CTL1 -CTL2 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL2 -CTL1 -CTL3 1.98095 4.88273E+02 0.25610 9.33869E+01 -CTL2 -CTL2 -CTL2 1.98269 4.88273E+02 0.25610 9.33869E+01 -CTL2 -CTL2 -CTL3 2.00713 4.85344E+02 0.25610 6.69440E+01 -HOL -OHL -CTL1 1.85005 4.81160E+02 0.00000 0.00000E+00 -HOL -OHL -CTL2 1.85005 4.81160E+02 0.00000 0.00000E+00 -HOL -OHL -CTL3 1.85005 4.81160E+02 0.00000 0.00000E+00 -OHL -CTL1 -CTL2 1.92161 6.33458E+02 0.00000 0.00000E+00 -OHL -CTL2 -CTL1 1.92161 6.33458E+02 0.00000 0.00000E+00 -OHL -CTL2 -CTL2 1.92161 6.33458E+02 0.00000 0.00000E+00 -OHL -CTL2 -CTL3 1.92161 6.33458E+02 0.00000 0.00000E+00 -OHL -CTL1 -HAL1 1.90049 3.84091E+02 0.00000 0.00000E+00 -OHL -CTL2 -HAL2 1.90049 3.84091E+02 0.00000 0.00000E+00 -OHL -CTL3 -HAL3 1.90049 3.84091E+02 0.00000 0.00000E+00 -O2L -SL -O2L 1.91061 1.08784E+03 0.24500 2.92880E+02 -O2L -SL -OSL 1.71042 7.11280E+02 0.00000 0.00000E+00 -CTL2 -OSL -SL 1.90241 1.25520E+02 0.19000 2.25936E+02 -CTL3 -OSL -SL 1.90241 1.25520E+02 0.19000 2.25936E+02 -HT -OT -HT 1.82422 4.60240E+02 0.00000 0.00000E+00 -CEL1 -CEL1 -CTL2 2.15548 4.01664E+02 0.00000 0.00000E+00 -CEL1 -CEL1 -CTL3 2.15548 4.01664E+02 0.00000 0.00000E+00 -CEL2 -CEL1 -CTL2 2.19911 4.01664E+02 0.00000 0.00000E+00 -CEL2 -CEL1 -CTL3 2.18515 3.93296E+02 0.00000 0.00000E+00 -HEL1 -CEL1 -CEL1 2.08567 4.35136E+02 0.00000 0.00000E+00 -HEL1 -CEL1 -CEL2 2.05949 3.51456E+02 0.00000 0.00000E+00 -HEL1 -CEL1 -CTL2 2.02458 3.34720E+02 0.00000 0.00000E+00 -HEL1 -CEL1 -CTL3 2.04204 1.84096E+02 0.00000 0.00000E+00 -HEL2 -CEL2 -CEL1 2.10312 3.76560E+02 0.00000 0.00000E+00 -HEL2 -CEL2 -CEL2 2.10312 4.64424E+02 0.00000 0.00000E+00 -HEL2 -CEL2 -HEL2 2.07694 1.58992E+02 0.00000 0.00000E+00 -CEL1 -CTL2 -CTL2 1.95826 2.67776E+02 0.00000 0.00000E+00 -CEL1 -CTL2 -CTL3 1.95826 2.67776E+02 0.00000 0.00000E+00 -HAL2 -CTL2 -CEL1 1.94604 3.76560E+02 0.00000 0.00000E+00 -HAL3 -CTL3 -CEL1 1.94604 3.51456E+02 0.00000 0.00000E+00 -CEL1 -CTL2 -CEL1 1.98968 2.51040E+02 0.00000 0.00000E+00 -Proper dihedrals - -CTL1 -OHL - 0.00000 5.85760E-01 3 - -CTL2 -OHL - 0.00000 5.85760E-01 3 - -CTL3 -OHL - 0.00000 5.85760E-01 3 -OCL -CCL -CTL1 -NH3L 3.14159 1.33888E+01 2 -OBL -CL -CTL2 -HAL2 3.14159 0.00000E+00 6 -OBL -CL -CTL3 -HAL3 3.14159 0.00000E+00 6 -OSL -CL -CTL2 -HAL2 3.14159 0.00000E+00 6 -OSL -CL -CTL3 -HAL3 3.14159 0.00000E+00 6 -OBL -CL -OSL -CTL1 3.14159 4.03756E+00 -1 -OBL -CL -OSL -CTL1 3.14159 1.61084E+01 2 -OBL -CL -OSL -CTL2 3.14159 4.03756E+00 -1 -OBL -CL -OSL -CTL2 3.14159 1.61084E+01 2 -OBL -CL -OSL -CTL3 3.14159 4.03756E+00 -1 -OBL -CL -OSL -CTL3 3.14159 1.61084E+01 2 - -CL -OSL - 3.14159 8.57720E+00 2 - -CTL1 -CCL - 3.14159 2.09200E-01 6 - -CTL2 -CL - 3.14159 2.09200E-01 6 - -CTL3 -CL - 3.14159 2.09200E-01 6 - -CL -OHL - 3.14159 8.57720E+00 2 -HAL2 -CTL2 -CL -OHL 3.14159 0.00000E+00 6 -HAL3 -CTL3 -CL -OHL 3.14159 0.00000E+00 6 -OSL -PL -OSL -CTL2 3.14159 5.02080E+00 -1 -OSL -PL -OSL -CTL2 3.14159 4.18400E-01 -2 -OSL -PL -OSL -CTL2 3.14159 4.18400E-01 3 -O2L -PL -OSL -CTL2 0.00000 4.18400E-01 3 -OSL -PL -OSL -CTL3 3.14159 5.02080E+00 -1 -OSL -PL -OSL -CTL3 3.14159 4.18400E-01 -2 -OSL -PL -OSL -CTL3 3.14159 4.18400E-01 3 -O2L -PL -OSL -CTL3 0.00000 4.18400E-01 3 -OHL -PL -OSL -CTL2 0.00000 3.97480E+00 -2 -OHL -PL -OSL -CTL2 0.00000 2.09200E+00 3 -OHL -PL -OSL -CTL3 0.00000 3.97480E+00 -2 -OHL -PL -OSL -CTL3 0.00000 2.09200E+00 3 - -OHL -PL - 0.00000 1.25520E+00 3 - -CTL1 -OSL - 0.00000 0.00000E+00 3 - -CTL2 -OSL - 0.00000 0.00000E+00 3 - -CTL3 -OSL - 0.00000 0.00000E+00 3 -CTL3 -CTL2 -OSL -CL 3.14159 2.92880E+00 1 -CTL2 -CTL2 -OSL -CL 3.14159 2.92880E+00 1 -CTL3 -CTL1 -OSL -CL 3.14159 2.92880E+00 1 -CTL2 -CTL1 -OSL -CL 3.14159 2.92880E+00 1 -CTL1 -CTL2 -CL -OSL 3.14159-6.27600E-01 -1 -CTL1 -CTL2 -CL -OSL 3.14159 2.21752E+00 2 -CTL3 -CTL2 -CL -OSL 3.14159-6.27600E-01 -1 -CTL3 -CTL2 -CL -OSL 3.14159 2.21752E+00 2 -CTL3 -CTL1 -CTL2 -OSL 0.00000 2.34304E-01 -4 -CTL3 -CTL1 -CTL2 -OSL 3.14159 5.48104E-01 -3 -CTL3 -CTL1 -CTL2 -OSL 0.00000 1.05018E+00 -2 -CTL3 -CTL1 -CTL2 -OSL 3.14159 9.28848E-01 1 -CTL2 -CTL1 -CTL2 -OSL 0.00000 2.34304E-01 -4 -CTL2 -CTL1 -CTL2 -OSL 3.14159 5.48104E-01 -3 -CTL2 -CTL1 -CTL2 -OSL 0.00000 1.05018E+00 -2 -CTL2 -CTL1 -CTL2 -OSL 3.14159 9.28848E-01 1 -CTL3 -CTL2 -CTL2 -OSL 0.00000 2.34304E-01 -4 -CTL3 -CTL2 -CTL2 -OSL 3.14159 5.48104E-01 -3 -CTL3 -CTL2 -CTL2 -OSL 0.00000 1.05018E+00 -2 -CTL3 -CTL2 -CTL2 -OSL 3.14159 9.28848E-01 1 -CTL2 -CTL2 -CTL2 -OSL 0.00000 2.34304E-01 -4 -CTL2 -CTL2 -CTL2 -OSL 3.14159 5.48104E-01 -3 -CTL2 -CTL2 -CTL2 -OSL 0.00000 1.05018E+00 -2 -CTL2 -CTL2 -CTL2 -OSL 3.14159 9.28848E-01 1 -CTL2 -CTL2 -CL -OSL 0.00000 2.51040E-01 -4 -CTL2 -CTL2 -CL -OSL 3.14159 4.43504E-01 -3 -CTL2 -CTL2 -CL -OSL 3.14159 1.83678E+00 -2 -CTL2 -CTL2 -CL -OSL 0.00000 6.40152E-01 1 -CTL2 -CTL2 -CL -OBL 3.14159 8.36800E-02 -4 -CTL2 -CTL2 -CL -OBL 3.14159 1.04600E-01 2 -CTL3 -CTL2 -CTL2 -CL 0.00000 4.10032E-01 -4 -CTL3 -CTL2 -CTL2 -CL 3.14159 1.28449E+00 -3 -CTL3 -CTL2 -CTL2 -CL 0.00000 2.76981E+00 -2 -CTL3 -CTL2 -CTL2 -CL 0.00000 2.17150E+00 1 -CTL2 -CTL2 -CTL2 -CL 0.00000 4.10032E-01 -4 -CTL2 -CTL2 -CTL2 -CL 3.14159 1.28449E+00 -3 -CTL2 -CTL2 -CTL2 -CL 0.00000 2.76981E+00 -2 -CTL2 -CTL2 -CTL2 -CL 0.00000 2.17150E+00 1 - -CTL2 -NTL - 0.00000 1.08784E+00 3 - -CTL5 -NTL - 0.00000 9.62320E-01 3 - -CTL1 -NH3L - 0.00000 4.18400E-01 3 - -CTL2 -NH3L - 0.00000 4.18400E-01 3 -NH3L -CTL2 -CTL2 -OHL 3.14159 2.92880E+00 1 -NH3L -CTL2 -CTL2 -OSL 3.14159 2.92880E+00 1 -NTL -CTL2 -CTL2 -OHL 3.14159 1.79912E+01 -1 -NTL -CTL2 -CTL2 -OHL 3.14159-1.67360E+00 3 -NTL -CTL2 -CTL2 -OSL 3.14159 1.38072E+01 -1 -NTL -CTL2 -CTL2 -OSL 3.14159-1.67360E+00 3 - -CTL1 -CTL1 - 0.00000 8.36800E-01 3 - -CTL1 -CTL2 - 0.00000 8.36800E-01 3 - -CTL1 -CTL3 - 0.00000 8.36800E-01 3 - -CTL2 -CTL2 - 0.00000 7.94960E-01 3 - -CTL2 -CTL3 - 0.00000 6.69440E-01 3 - -CTL3 -CTL3 - 0.00000 6.38060E-01 3 -CTL3 -CTL2 -CTL2 -CTL3 0.00000 1.59787E-01 -2 -CTL3 -CTL2 -CTL2 -CTL3 3.14159 1.32968E-01 6 -CTL2 -CTL2 -CTL2 -CTL3 0.00000 6.29734E-01 -2 -CTL2 -CTL2 -CTL2 -CTL3 3.14159 3.40285E-01 -3 -CTL2 -CTL2 -CTL2 -CTL3 0.00000 4.52876E-01 -4 -CTL2 -CTL2 -CTL2 -CTL3 0.00000 8.53159E-01 5 -CTL2 -CTL2 -CTL2 -CTL2 0.00000 2.69868E-01 -2 -CTL2 -CTL2 -CTL2 -CTL2 3.14159 6.26554E-01 -3 -CTL2 -CTL2 -CTL2 -CTL2 0.00000 3.95723E-01 -4 -CTL2 -CTL2 -CTL2 -CTL2 0.00000 4.70742E-01 5 -HAL3 -CTL3 -OSL -SL 0.00000 0.00000E+00 3 -CTL2 -OSL -SL -O2L 0.00000 0.00000E+00 3 -CTL3 -OSL -SL -O2L 0.00000 0.00000E+00 3 -HEL1 -CEL1 -CEL1 -HEL1 3.14159 4.18400E+00 2 -CTL3 -CEL1 -CEL1 -HEL1 3.14159 4.18400E+00 2 - -CEL1 -CEL1 - 3.14159 1.88280E+00 -1 - -CEL1 -CEL1 - 3.14159 3.55640E+01 2 - -CEL2 -CEL2 - 3.14159 2.05016E+01 2 -CTL2 -CEL1 -CEL2 -HEL2 3.14159 2.17568E+01 2 -CTL3 -CEL1 -CEL2 -HEL2 3.14159 2.17568E+01 2 -HEL1 -CEL1 -CEL2 -HEL2 3.14159 2.17568E+01 2 -CEL1 -CEL1 -CTL2 -HAL2 3.14159 1.25520E+00 3 -CEL1 -CEL1 -CTL3 -HAL3 3.14159 1.25520E+00 3 -CEL1 -CEL1 -CTL2 -CTL3 3.14159 3.76560E+00 -1 -CEL1 -CEL1 -CTL2 -CTL3 3.14159 8.36800E-01 2 -CEL1 -CEL1 -CTL2 -CTL2 3.14159 2.51040E+00 1 -CEL1 -CTL2 -CTL2 -CTL3 1.57080 1.25520E+00 -1 -CEL1 -CTL2 -CTL2 -CTL3 0.00000 8.36800E-01 -2 -CEL1 -CTL2 -CTL2 -CTL3 3.14159 1.04600E+00 3 -CEL1 -CTL2 -CTL2 -CTL2 1.57080 1.25520E+00 -1 -CEL1 -CTL2 -CTL2 -CTL2 0.00000 8.36800E-01 -2 -CEL1 -CTL2 -CTL2 -CTL2 3.14159 1.04600E+00 3 -CEL2 -CEL1 -CTL2 -CTL2 3.14159 2.09200E+00 -1 -CEL2 -CEL1 -CTL2 -CTL2 3.14159 5.43920E+00 3 -CEL2 -CEL1 -CTL2 -CTL3 3.14159 2.09200E+00 -1 -CEL2 -CEL1 -CTL2 -CTL3 3.14159 5.43920E+00 3 -CEL2 -CEL1 -CTL2 -HAL2 0.00000 5.02080E-01 3 -CEL2 -CEL1 -CTL3 -HAL3 3.14159 2.09200E-01 3 -HEL1 -CEL1 -CTL2 -CTL2 0.00000 5.02080E-01 3 -HEL1 -CEL1 -CTL2 -CTL3 0.00000 5.02080E-01 3 -HEL1 -CEL1 -CTL2 -HAL2 0.00000 0.00000E+00 3 -HEL1 -CEL1 -CTL3 -HAL3 0.00000 0.00000E+00 3 -CEL2 -CEL1 -CTL2 -CEL1 3.14159 5.02080E+00 -1 -CEL2 -CEL1 -CTL2 -CEL1 3.14159 1.67360E+00 -2 -CEL2 -CEL1 -CTL2 -CEL1 3.14159 5.43920E+00 3 -CEL1 -CTL2 -CEL1 -HEL1 0.00000 0.00000E+00 -2 -CEL1 -CTL2 -CEL1 -HEL1 0.00000 0.00000E+00 3 -CEL1 -CEL1 -CTL2 -CEL1 3.14159 4.18400E+00 -1 -CEL1 -CEL1 -CTL2 -CEL1 0.00000 4.18400E-01 -2 -CEL1 -CEL1 -CTL2 -CEL1 3.14159 1.25520E+00 -3 -CEL1 -CEL1 -CTL2 -CEL1 0.00000 8.36800E-01 4 -Improper dihedrals -OBL - - -CL 0.00000 8.36800E+02 -HEL2 -HEL2 -CEL2 -CEL2 0.00000 2.51040E+01 -OCL - - -CL 0.00000 8.03328E+02 -OCL - - -CCL 0.00000 8.03328E+02 diff --git a/src/data/charmm_s/par_all35_ethers.par b/src/data/charmm_s/par_all35_ethers.par deleted file mode 100644 index 60fabed..0000000 --- a/src/data/charmm_s/par_all35_ethers.par +++ /dev/null @@ -1,232 +0,0 @@ -CHARMM32 ether force field December 2006 file for ARGOS 7.0 -Electrostatic 1-4 scaling factor 1.000000 -Relative dielectric constant 1.000000 -Parameters epsilon R* -Atoms -HCA1 1.00800 1.88280E-01 1.34000E-01 1 1111111111 - 1 1.88280E-01 1.34000E-01 -HCA2 1.00800 1.46440E-01 1.34000E-01 1 1111111111 - 1 1.46440E-01 1.34000E-01 -HCA3 1.00800 1.00416E-01 1.34000E-01 1 1111111111 - 1 1.00416E-01 1.34000E-01 -HT 1.00800 1.92464E-01 2.24500E-02 1 1111111111 - 1 1.92464E-01 2.24500E-02 -CC30A 12.01100 1.33888E-01 2.00000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CC31A 12.01100 1.33888E-01 2.00000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CC32A 12.01100 2.34304E-01 2.01000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CC33A 12.01100 3.26352E-01 2.04000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CC326 12.01100 2.34304E-01 2.01000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -HCA25 1.00800 1.46440E-01 1.30000E-01 1 1111111111 - 1 1.46440E-01 1.30000E-01 -CC325 12.01100 2.51040E-01 2.02000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -CC325 12.01100 2.51040E-01 2.02000E-01 1 1111111111 - 6 4.18400E-02 1.90000E-01 -OC305 15.99900 4.18400E-01 1.65000E-01 1 1111111111 - 8 4.18400E-01 1.65000E-01 -OC30A 15.99900 4.18400E-01 1.65000E-01 1 1111111111 - 8 4.18400E-01 1.65000E-01 -OT 15.99900 6.36386E-01 1.76820E-01 1 1111111111 - 8 6.36386E-01 1.76820E-01 -HE 4.00260 8.89937E-02 1.48000E-01 1 1111111111 - 2 8.89937E-02 1.48000E-01 -NE 20.17970 3.59824E-01 1.53000E-01 1 1111111111 - 10 3.59824E-01 1.53000E-01 -DUM 0.00000 0.00000E+00 0.00000E+00 1 1111111111 - 0 0.00000E+00 0.00000E+00 -Cross -Bonds -CC31 -HCA1 0.11110 2.58571E+05 -CC32 -HCA2 0.11110 2.58571E+05 -CC33 -HCA3 0.11110 2.69450E+05 -CC30 -CC32 0.15380 1.86188E+05 -CC30 -CC33 0.15380 1.86188E+05 -CC31 -CC31 0.15000 1.86188E+05 -CC31 -CC32 0.15380 1.86188E+05 -CC31 -CC33 0.15380 1.86188E+05 -CC32 -CC32 0.15300 1.86188E+05 -CC32 -CC33 0.15280 1.86188E+05 -CC33 -CC33 0.15300 1.86188E+05 -CC32 -CC32 0.15480 1.63176E+05 -CC32 -HCA2 0.11160 2.56898E+05 -CC32 -OC30 0.14250 2.92880E+05 -CC32 -CC32 0.15180 1.63176E+05 -CC32 -HCA2 0.11000 2.56898E+05 -CC32 -CC33 0.15280 1.86188E+05 -CC32 -OC30 0.14150 3.01248E+05 -CC33 -OC30 0.14150 3.01248E+05 -CC32 -HCA2 0.11110 2.58571E+05 -CC32 -CC32 0.15300 1.86188E+05 -CC32 -OC30 0.14150 3.01248E+05 -HT -HT 0.15139 0.00000E+00 -OT -HT 0.09572 3.76560E+05 -Angles -HCA1 -CC31 -CC31 1.92161 2.88696E+02 0.21790 1.88531E+02 -HCA1 -CC31 -CC32 1.92161 2.88696E+02 0.21790 1.88531E+02 -HCA1 -CC31 -CC33 1.92161 2.88696E+02 0.21790 1.88531E+02 -HCA2 -CC32 -CC30 1.92161 2.21752E+02 0.21790 1.88531E+02 -HCA2 -CC32 -CC31 1.92161 2.21752E+02 0.21790 1.88531E+02 -HCA2 -CC32 -CC32 1.92161 2.21752E+02 0.21790 1.88531E+02 -HCA2 -CC32 -CC33 1.92161 2.89533E+02 0.21790 1.88531E+02 -HCA3 -CC33 -CC30 1.92161 2.79742E+02 0.21790 1.88531E+02 -HCA3 -CC33 -CC31 1.92161 2.79742E+02 0.21790 1.88531E+02 -HCA3 -CC33 -CC32 1.92161 2.89533E+02 0.21790 1.88531E+02 -HCA3 -CC33 -CC33 1.92161 3.13800E+02 0.21790 1.88531E+02 -HCA2 -CC32 -HCA2 1.90241 2.97064E+02 0.18020 4.51872E+01 -HCA3 -CC33 -HCA3 1.89194 2.97064E+02 0.18020 4.51872E+01 -CC30 -CC32 -CC32 1.98095 4.88273E+02 0.25610 9.33869E+01 -CC30 -CC32 -CC33 1.98095 4.88273E+02 0.25610 9.33869E+01 -CC31 -CC31 -CC31 1.93732 4.46433E+02 0.25610 6.69440E+01 -CC31 -CC31 -CC32 1.98095 4.88273E+02 0.25610 9.33869E+01 -CC31 -CC31 -CC33 1.89368 4.46433E+02 0.25610 6.69440E+01 -CC31 -CC32 -CC31 1.98095 4.88273E+02 0.25610 9.33869E+01 -CC31 -CC32 -CC32 1.98095 4.88273E+02 0.25610 9.33869E+01 -CC31 -CC32 -CC33 1.98095 4.88273E+02 0.25610 9.33869E+01 -CC32 -CC30 -CC32 1.98095 4.88273E+02 0.25610 9.33869E+01 -CC32 -CC31 -CC32 1.98095 4.88273E+02 0.25610 9.33869E+01 -CC32 -CC32 -CC32 1.98269 4.88273E+02 0.25610 9.33869E+01 -CC32 -CC32 -CC33 2.00713 4.85344E+02 0.25610 6.69440E+01 -CC33 -CC30 -CC33 1.98968 4.46433E+02 0.25610 6.69440E+01 -CC33 -CC31 -CC32 1.98968 4.46433E+02 0.25610 6.69440E+01 -CC33 -CC31 -CC33 1.98968 4.46433E+02 0.25610 6.69440E+01 -CC33 -CC32 -CC33 1.98968 4.46433E+02 0.25610 6.69440E+01 -CC32 -CC32 -CC32 1.85005 4.85344E+02 0.25610 9.33869E+01 -HCA2 -CC32 -CC32 1.94430 2.92880E+02 0.21790 1.88531E+02 -HCA2 -CC32 -HCA2 1.86401 3.22168E+02 0.18020 4.51872E+01 -HCA2 -CC32 -CC32 1.94430 2.92880E+02 0.21790 1.88531E+02 -HCA2 -CC32 -HCA2 1.86401 3.22168E+02 0.18020 4.51872E+01 -CC32 -CC32 -CC32 1.91114 4.85344E+02 0.25610 9.33869E+01 -OC30 -CC32 -CC32 1.93906 3.76560E+02 0.00000 0.00000E+00 -CC32 -OC30 -CC32 1.93732 7.94960E+02 0.00000 0.00000E+00 -HCA2 -CC32 -OC30 1.87274 5.85760E+02 0.00000 0.00000E+00 -HCA3 -CC33 -CC32 1.92161 2.89533E+02 0.21790 1.88531E+02 -CC32 -CC32 -CC33 2.00713 4.85344E+02 0.25610 6.69440E+01 -HCA2 -CC32 -CC33 1.92161 2.89533E+02 0.21790 1.88531E+02 -OC30 -CC32 -CC33 1.94604 3.76560E+02 0.00000 0.00000E+00 -CC32 -OC30 -CC32 1.91463 7.94960E+02 0.00000 0.00000E+00 -CC33 -OC30 -CC32 1.91463 7.94960E+02 0.00000 0.00000E+00 -CC33 -OC30 -CC33 1.91463 7.94960E+02 0.00000 0.00000E+00 -OC30 -CC32 -CC32 1.94604 3.76560E+02 0.00000 0.00000E+00 -OC30 -CC32 -CC33 1.94604 3.76560E+02 0.00000 0.00000E+00 -HCA3 -CC33 -OC30 1.91114 5.02080E+02 0.00000 0.00000E+00 -HCA2 -CC32 -OC30 1.91114 5.02080E+02 0.00000 0.00000E+00 -HCA2 -CC32 -CC32 1.92161 2.88696E+02 0.21790 1.88531E+02 -HCA2 -CC32 -HCA2 1.90241 2.97064E+02 0.18020 4.51872E+01 -CC32 -CC32 -CC32 1.95477 4.88273E+02 0.25610 9.33869E+01 -OC30 -CC32 -CC32 1.94604 3.76560E+02 0.00000 0.00000E+00 -CC32 -OC30 -CC32 1.91463 7.94960E+02 0.00000 0.00000E+00 -HCA2 -CC32 -OC30 1.91114 3.76560E+02 0.00000 0.00000E+00 -HT -OT -HT 1.82422 4.60240E+02 0.00000 0.00000E+00 -Proper dihedrals -CC31 -CC30 -CC32 -HCA2 0.00000 8.36800E-01 3 -CC32 -CC30 -CC32 -HCA2 0.00000 8.36800E-01 3 -CC33 -CC30 -CC32 -HCA2 0.00000 8.36800E-01 3 -CC31 -CC30 -CC33 -HCA3 0.00000 8.36800E-01 3 -CC32 -CC30 -CC32 -HCA3 0.00000 8.36800E-01 3 -CC33 -CC30 -CC32 -HCA3 0.00000 8.36800E-01 3 -HCA1 -CC31 -CC31 -HCA1 0.00000 8.36800E-01 3 -CC31 -CC31 -CC31 -HCA1 0.00000 8.36800E-01 3 -CC32 -CC31 -CC31 -HCA1 0.00000 8.36800E-01 3 -CC33 -CC31 -CC31 -HCA1 0.00000 8.36800E-01 3 -HCA1 -CC31 -CC32 -HCA2 0.00000 8.36800E-01 3 -HCA1 -CC31 -CC32 -CC31 0.00000 8.36800E-01 3 -HCA1 -CC31 -CC32 -CC32 0.00000 8.36800E-01 3 -HCA1 -CC31 -CC32 -CC33 0.00000 8.36800E-01 3 -CC31 -CC31 -CC32 -HCA2 0.00000 8.36800E-01 3 -CC32 -CC31 -CC32 -HCA2 0.00000 8.36800E-01 3 -CC33 -CC31 -CC32 -HCA2 0.00000 8.36800E-01 3 -HCA1 -CC31 -CC33 -HCA3 0.00000 8.36800E-01 3 -CC31 -CC31 -CC33 -HCA3 0.00000 8.36800E-01 3 -CC32 -CC31 -CC33 -HCA3 0.00000 8.36800E-01 3 -CC33 -CC31 -CC33 -HCA3 0.00000 8.36800E-01 3 -HCA2 -CC32 -CC32 -HCA2 0.00000 7.94960E-01 3 -CC30 -CC32 -CC32 -HCA2 0.00000 7.94960E-01 3 -CC31 -CC32 -CC32 -HCA2 0.00000 7.94960E-01 3 -CC32 -CC32 -CC32 -HCA2 0.00000 7.94960E-01 3 -CC33 -CC32 -CC32 -HCA2 0.00000 7.94960E-01 3 -HCA2 -CC32 -CC33 -HCA3 0.00000 6.69440E-01 3 -CC30 -CC32 -CC33 -HCA3 0.00000 6.69440E-01 3 -CC31 -CC32 -CC33 -HCA3 0.00000 6.69440E-01 3 -CC32 -CC32 -CC33 -HCA3 0.00000 6.69440E-01 3 -CC33 -CC32 -CC33 -HCA3 0.00000 6.69440E-01 3 -CC33 -CC32 -CC32 -CC33 3.14159 1.33009E-01 -6 -CC33 -CC32 -CC32 -CC33 0.00000 1.59787E-01 2 -CC33 -CC32 -CC32 -CC32 0.00000 8.53159E-01 -5 -CC33 -CC32 -CC32 -CC32 0.00000 4.52876E-01 -4 -CC33 -CC32 -CC32 -CC32 3.14159 3.40285E-01 -3 -CC33 -CC32 -CC32 -CC32 0.00000 6.29734E-01 2 -CC32 -CC32 -CC32 -CC32 0.00000 4.70742E-01 -5 -CC32 -CC32 -CC32 -CC32 0.00000 3.95723E-01 -4 -CC32 -CC32 -CC32 -CC32 3.14159 6.26554E-01 -3 -CC32 -CC32 -CC32 -CC32 0.00000 2.69868E-01 2 -CC33 -CC32 -CC32 -CC33 0.00000 6.69440E-01 3 -CC33 -CC32 -CC32 -CC32 0.00000 6.69440E-01 3 -CC33 -CC32 -CC32 -HCA2 0.00000 6.69440E-01 3 -HCA2 -CC32 -CC32 -HCA2 0.00000 6.69440E-01 3 -CC32 -CC32 -CC32 -HCA2 0.00000 6.69440E-01 3 -CC32 -CC32 -CC32 -CC32 3.14159 1.71544E+00 3 -CC33 -CC32 -CC32 -CC33 0.00000 7.94960E-01 3 -CC33 -CC32 -CC32 -CC32 0.00000 7.94960E-01 3 -CC33 -CC32 -CC32 -HCA2 0.00000 7.94960E-01 3 -HCA2 -CC32 -CC32 -HCA2 0.00000 7.94960E-01 3 -CC32 -CC32 -CC32 -HCA2 0.00000 7.94960E-01 3 -OC30 -CC32 -CC32 -HCA2 0.00000 7.94960E-01 3 -HCA2 -CC32 -CC33 -HCA3 0.00000 6.69440E-01 3 -CC32 -CC32 -CC33 -HCA3 0.00000 6.69440E-01 3 -OC30 -CC32 -CC33 -HCA3 0.00000 6.69440E-01 3 -CC32 -CC32 -CC32 -CC32 3.14159 1.71544E+00 3 -HCA2 -CC32 -OC30 -CC32 0.00000 1.25520E+00 3 -OC30 -CC32 -CC32 -CC32 0.00000 0.00000E+00 3 -CC32 -CC32 -OC30 -CC32 0.00000 2.09200E+00 3 -CC33 -CC32 -OC30 -CC32 0.00000 1.25520E+00 3 -CC33 -CC32 -CC32 -CC33 0.00000 7.94960E-01 3 -CC33 -CC32 -CC32 -CC32 0.00000 7.94960E-01 3 -CC33 -CC32 -CC32 -HCA2 0.00000 7.94960E-01 3 -HCA2 -CC32 -CC32 -HCA2 0.00000 7.94960E-01 3 -HCA2 -CC32 -CC32 -CC32 0.00000 7.94960E-01 3 -OC30 -CC32 -CC32 -HCA2 0.00000 7.94960E-01 3 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0.00000 1.18826E+00 3 -HCA3 -CC33 -OC30 -CC33 0.00000 1.18826E+00 3 -CC33 -CC32 -OC30 -CC32 0.00000 1.67360E+00 -1 -CC33 -CC32 -OC30 -CC32 0.00000 2.05016E+00 3 -CC33 -CC32 -OC30 -CC33 0.00000 1.67360E+00 -1 -CC33 -CC32 -OC30 -CC33 0.00000 2.05016E+00 3 -CC32 -CC32 -OC30 -CC33 0.00000 2.38488E+00 -1 -CC32 -CC32 -OC30 -CC33 0.00000 1.21336E+00 -2 -CC32 -CC32 -OC30 -CC33 0.00000 1.79912E+00 3 -CC32 -CC32 -OC30 -CC32 0.00000 2.38488E+00 -1 -CC32 -CC32 -OC30 -CC32 0.00000 1.21336E+00 -2 -CC32 -CC32 -OC30 -CC32 0.00000 1.79912E+00 3 -OC30 -CC32 -CC32 -OC30 3.14159 2.46856E+00 -1 -OC30 -CC32 -CC32 -OC30 0.00000 4.85344E+00 2 -OC30 -CC32 -CC32 -CC33 3.14159 6.69440E-01 -1 -OC30 -CC32 -CC32 -CC33 0.00000 1.63176E+00 2 -OC30 -CC32 -CC32 -CC32 3.14159 6.69440E-01 -1 -OC30 -CC32 -CC32 -CC32 0.00000 1.63176E+00 2 -Improper dihedrals diff --git a/src/data/charmm_x/GLU_C.frg b/src/data/charmm_x/GLU_C.frg deleted file mode 100644 index a2d110e..0000000 --- a/src/data/charmm_x/GLU_C.frg +++ /dev/null @@ -1,38 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$GLU_C - 16 1 1 0 -GLU_C - 1 N NH1 1 1 0 1 1 -0.179830 0.000000 - 2 H H 0 0 0 1 1 0.081563 0.000000 - 3 CA CT1 0 0 0 1 1 0.074962 0.000000 - 4 HA HB 0 0 0 1 1 0.041965 0.000000 - 5 CB CT2 0 0 0 1 1 0.026653 0.000000 - 62HB HA 0 0 0 1 1 -0.053970 0.000000 - 73HB HA 0 0 0 1 1 0.046859 0.000000 - 8 CG CT2 0 0 0 1 1 0.023370 0.000000 - 92HG HA 0 0 0 1 1 -0.035379 0.000000 - 103HG HA 0 0 0 1 1 -0.056946 0.000000 - 11 CD CC 0 1 0 1 1 0.095388 0.000000 - 12 OE1 OC 0 0 0 1 1 -0.526577 0.000000 - 13 OE2 OC 0 0 0 1 1 -0.515265 0.000000 - 14 C CC 0 1 0 1 1 0.036838 0.000000 - 15 O OC 0 0 0 1 1 -0.534769 0.000000 - 16 OXT OC 0 0 0 1 1 -0.524861 0.000000 - 1 2 - 1 3 - 3 4 - 3 5 - 3 14 - 5 6 - 5 7 - 5 8 - 8 9 - 8 10 - 8 11 - 11 12 - 11 13 - 14 15 - 14 16 diff --git a/src/data/charmm_x/MET_N.frg b/src/data/charmm_x/MET_N.frg deleted file mode 100644 index 8235f8d..0000000 --- a/src/data/charmm_x/MET_N.frg +++ /dev/null @@ -1,44 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$MET_N - 19 1 1 0 -MET_N - 1 N NH3 0 0 0 1 1 0.114710 0.000000 - 22H HC 0 0 0 1 1 0.214756 0.000000 - 33H HC 0 0 0 1 1 0.199641 0.000000 - 44H HC 0 0 0 1 1 0.212340 0.000000 - 5 CA CT1 0 0 0 1 1 0.111169 0.000000 - 6 HA HB 0 0 0 1 1 0.021244 0.000000 - 7 CB CT2 0 0 0 1 1 0.003817 0.000000 - 82HB HA 0 0 0 1 1 0.007074 0.000000 - 93HB HA 0 0 0 1 1 0.051393 0.000000 - 10 CG CT2 0 0 0 1 1 -0.042239 0.000000 - 112HG HA 0 0 0 1 1 0.020552 0.000000 - 123HG HA 0 0 0 1 1 0.059976 0.000000 - 13 SD S 0 0 0 1 1 -0.112570 0.000000 - 14 CE CT3 0 0 0 1 1 -0.025640 0.000000 - 152HE HA 0 0 0 1 1 0.018357 0.000000 - 163HE HA 0 0 0 1 1 0.041025 0.000000 - 174HE HA 0 0 0 1 1 0.061081 0.000000 - 18 C C 2 1 0 1 1 0.266430 0.000000 - 19 O O 0 0 0 1 1 -0.223117 0.000000 - 1 2 - 1 3 - 1 4 - 1 5 - 5 6 - 5 7 - 5 18 - 7 8 - 7 9 - 7 10 - 10 11 - 10 12 - 10 13 - 13 14 - 14 15 - 14 16 - 14 17 - 18 19 diff --git a/src/data/charmm_x/Na.frg b/src/data/charmm_x/Na.frg deleted file mode 100644 index eded624..0000000 --- a/src/data/charmm_x/Na.frg +++ /dev/null @@ -1,8 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$Na - 1 1 1 0 -Na - 1Na Na 0 0 0 1 1 1.000000 0.000000 diff --git a/src/data/charmm_x/Na_M.frg b/src/data/charmm_x/Na_M.frg deleted file mode 100644 index ff5b796..0000000 --- a/src/data/charmm_x/Na_M.frg +++ /dev/null @@ -1,8 +0,0 @@ -# This is an automatically generated fragment file -# Atom types and connectivity were derived from coordinates -# Atomic partial charges are crude guestimations -# -$Na_M - 1 1 1 0 -Na_M - 1Na Na 0 0 0 1 1 1.000000 0.000000 diff --git a/src/data/charmm_x/spce.sgm b/src/data/charmm_x/spce.sgm deleted file mode 100644 index ae37e49..0000000 --- a/src/data/charmm_x/spce.sgm +++ /dev/null @@ -1,17 +0,0 @@ -# -$spce - 4.600000 - 3 3 0 0 0 0 1 1 - 5.220000 - 1 OW 1 1 0 1 1 - OWS -0.847600 0.000000 - 22HW 0 0 0 1 1 - HWS 0.423800 0.000000 - 33HW 0 0 0 1 1 - HWS 0.423800 0.000000 - 1 1 2 1 1 - 0.100000 0.10000E+07 - 2 1 3 1 1 - 0.100000 0.10000E+07 - 3 2 3 1 1 - 0.163333 0.10000E+07 diff --git a/src/data/charmm_x/spce_M.sgm b/src/data/charmm_x/spce_M.sgm deleted file mode 100644 index ae37e49..0000000 --- a/src/data/charmm_x/spce_M.sgm +++ /dev/null @@ -1,17 +0,0 @@ -# -$spce - 4.600000 - 3 3 0 0 0 0 1 1 - 5.220000 - 1 OW 1 1 0 1 1 - OWS -0.847600 0.000000 - 22HW 0 0 0 1 1 - HWS 0.423800 0.000000 - 33HW 0 0 0 1 1 - HWS 0.423800 0.000000 - 1 1 2 1 1 - 0.100000 0.10000E+07 - 2 1 3 1 1 - 0.100000 0.10000E+07 - 3 2 3 1 1 - 0.163333 0.10000E+07 diff --git a/src/data/solvents/clfm.rst b/src/data/solvents/clfm.rst deleted 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b/src/ddscf/comp4_ext.c deleted file mode 100644 index b97284e..0000000 --- a/src/ddscf/comp4_ext.c +++ /dev/null @@ -1,32 +0,0 @@ -#include -#include "bitops_decls.h" -#include "bitops_funcs.h" - -void comp4_extract(int* m, int i, double s, int nb_per_i) { - - int v; // Value after compression - -#if defined(CRAY) - int vv, vvv; -#endif - - int index, nbits; - double fast[] = {0.0, 1.0e-13, 1.0e-12, 1.0e-11, 1.0e-10, 1.0e-9, - 1.0e-8, 1.0e-7, 1.0e-6, 1.0e-5, 1.0e-4, 1.0e-3, 1.0e-2, - 1.0e-1, 1.0e0, 1.0e1}; - - v = 15; - index = (i - 1)/(2*nb_per_i) + 1; - nbits = 4*(i - (index-1)*(2*nb_per_i) - 1); -#if defined(CRAY) - vvv = shiftl(v, nbits); - vv = shiftr(iand(m(index), vvv), nbits); - v = iand(vv,15); -#else - v = iand(ishft(iand(m(index), ishft(v, nbits)), -nbits),15); -#endif - - s = fast(v); - // printf('%d -> %d %d %d %0.4f'); - -} diff --git a/src/ddscf/fock_2e_file.c b/src/ddscf/fock_2e_file.c deleted file mode 100644 index fa0021c..0000000 --- a/src/ddscf/fock_2e_file.c +++ /dev/null @@ -1,142 +0,0 @@ -#include "util.h" -#include "cscfps.h" -#include "cfock.h" -#include -#include - -void fock_2e_from_file(int geom, int basis, int nfock, int ablklen, - double jfac[nfock], double kfac[nfock], double tol2e, bool oskel, - double dij[nfock*ablklen], double dik[nfock*ablklen], double dli[nfock*ablklen], - double djk[nfock*ablklen], double dlj[nfock*ablklen], double dlk[nfock*ablklen], - double fij[nfock*ablklen], double fik[nfock*ablklen], double fli[nfock*ablklen], - double fjk[nfock*ablklen], double flj[nfock*ablklen], double flk[nfock*ablklen], - double tmp, int vg_dens[nfock], int vg_fock[nfock]) { - - //$Id$ - - /*Accumulate the contribution to the fock matrices from - integrals store in the integral file. Simply read thru - the file getting a range of indices, fetch the corresponding - density matrix blocks and then read the integrals in that - block. - */ - - double den_tol, denmax, dtol2e; - int ilo, jlo, klo, llo; - int ihi, jhi, khi, lhi; - int ijk_prev[3][2]; - int blklen; - - bool int2e_get_bf_range, int2e_file_read; - - if (oscfps) pstat_on(ps_fock_io); - - den_tol = fmax(tol2e*0.01, 1e-300); // To avoid a hard zero - - ijk_prev[0][0] = -1; - ijk_prev[1][0] = -1; - ijk_prev[2][0] = -1; - ijk_prev[0][1] = -1; - ijk_prev[1][1] = -1; - ijk_prev[2][1] = -1; - - blklen = nfock*ablklen; - dfill(blklen, 0.0e0, fij, 1); - dfill(blklen, 0.0e0, fik, 1); - dfill(blklen, 0.0e0, fli, 1); - dfill(blklen, 0.0e0, fjk, 1); - dfill(blklen, 0.0e0, flj, 1); - dfill(blklen, 0.0e0, flk, 1); - - // Loop over blocks of integral labels - - while (int2e_get_bf_range(ilo,ihi,jlo,jhi,klo,khi,llo,lhi)) { - // Get matrices for this block of labels - fock_init_cmul(ihi-ilo+1,jhi-jlo+1,lhi-llo+1); - fock_2e_cache_dens_fock( - ilo, jlo, klo, llo, - ihi, jhi, khi, lhi, - ijk_prev, - nfock, vg_dens, vg_fock, - jfac, kfac, - dij, dik, dli, djk, dlj, dlk, - fij, fik, fli, fjk, flj, flk, - tmp); - - fock_density_screen(nfock, - ilo, jlo, klo, llo, - ihi, jhi, khi, lhi, - ilo, jlo, klo, llo, - ihi, jhi, khi, lhi, - dij, dik, dli, djk, dlj, dlk, denmax) - - dtol2e = min(dentolmax, den_tol/max(1e-10,denmax), den_tol/max(1e-10,denmax**2)) - - call int2e_file_fock_block(nfock, dtol2e, - dij, dik, dli, djk, dlj, dlk, - fij, fik, fli, fjk, flj, flk) - - // Update F blocks - - call fock_upd_blk(nfock, vg_fock, - llo, lhi, ilo, ihi, kfac, fli, tmp) - call fock_upd_blk(nfock, vg_fock, - llo, lhi, jlo, jhi, kfac, flj, tmp) - call fock_upd_blk(nfock, vg_fock, - llo, lhi, klo, khi, jfac, flk, tmp) - } - - if (ijk_prev[0][0]) != -1) { - fock_upd_blk(nfock, vg_fock, - ijk_prev[0][0]), ijk_prev[0][1]), - ijk_prev(2,1), ijk_prev(2,2), - jfac, fij, tmp) - fock_upd_blk(nfock, vg_fock, - ijk_prev(2,1), ijk_prev(2,2), - ijk_prev(3,1), ijk_prev(3,2), - kfac, fjk, tmp ) - fock_upd_blk( nfock, vg_fock, - ijk_prev(1,1), ijk_prev(1,2), - ijk_prev(3,1), ijk_prev(3,2), - kfac, fik, tmp ) - } - - if (oscfps) pstat_off(ps_fock_io); - -} - -void fock_2e_rep_from_file(int geom, int basis, int nfock, int nbf, - double jfac[nfock], double kfac[nfock], double tol2e, bool oskel, - double dens[nfock][nbf*nbf], fock[nfock][nbf*nbf]) { - - double den_tol, denmax; - int ilo, jlo, klo, llo; - int ihi, jhi, khi, lhi, i, j; - - bool int2e_get_bf_range, int2e_file_read; - int idamax; - - if (oscfps) pstat_on(ps_fock_io); - - denmax = 0.0; - for (i = 0; i < nfock; i++) { - j = idamax(nbf*nbf, dens[i][0], nfock); - denmax = max(denmax, abs(dens[i][j]); - } - // return if DM is null (e.g imaginary part of RTTDFT DM at t=0) - if (denmax < 1e-12) return; - den_tol = min(dentolmax,tol2e/denmax,tol2e/denmax**2) // Threshold to screen integs only - - if (ga_nodeid() == 0 && util_print('fockfile',print_debug)) { - printf("fockfile: tols %d %d %d %d", tol2e, dentolmax, denmax, den_tol); - } - - fock_init_cmul(nbf,nbf,nbf) // lookup table for f build - - // Loop over blocks of integral labels -} - - - - -} diff --git a/src/geom/GNUmakefile b/src/geom/GNUmakefile new file mode 100644 index 0000000..589cb80 --- /dev/null +++ b/src/geom/GNUmakefile @@ -0,0 +1,9 @@ + + OBJ = geom.o geom_input.o + LIBRARY = libgeom.a + HEADERS = geom.h geomP.h + +include ../config/makefile.h +include ../config/makelib.h + +geom_input.o geom.o: geomP.h diff --git a/src/geom/geom.c b/src/geom/geom.c new file mode 100644 index 0000000..f9d5a96 --- /dev/null +++ b/src/geom/geom.c @@ -0,0 +1,683 @@ +#include +#include +#include +#include + +#include "inp.h" +#include "rtdb.h" +#include "util.h" +#include "geomP.h" +#include "tcgmsg.h" +#include "context.h" + +int ngeom_rtdb = 0; +bool active[max_geom] = {false}; +char *symbols = { + "H ", "He", "Li", "Be", "B ", "C ", "N ", "O ", "F ", "Ne", + "Na", "Mg", "Al", "Si", "P ", "S ", "Cl", "Ar", "K ", "Ca", + "Sc", "Ti", "V ", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", + "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y ", "Zr", + "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", + "Sb", "Te", "I ", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", + "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", + "Lu", "Hf", "Ta", "W ", "Re", "Os", "Ir", "Pt", "Au", "Hg", + "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", + "Pa", "U ", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", + "Md", "No", "Lr" +}; + +char *elements = { + "Hydrogen", "Helium", "Lithium", "Beryllium", "Boron", + "Carbon", "Nitrogen", "Oxygen", "Fluorine", "Neon", "Sodium", + "Magnesium", "Aluminium", "Silicon", "Phosphorous", + "Sulphur", "Chlorine", "Argon", "Potassium", "Calcium", + "Scandium", "Titanium", "Vanadium", "Chromium", "Manganese", + "Iron", "Cobalt", "Nickel", "Copper", "Zinc", "Gallium", + "Germanium", "Arsenic", "Selenium", "Bromine", "Krypton", + "Rubidium", "Strontium", "Yttrium", "Zirconium", "Niobium", + "Molybdenum", "Technetium", "Ruthenium", "Rhodium", + "Palladium", "Silver", "Cadmium", "Indium", "Tin", + "Antinomy", "Tellurium", "Iodine", "Xenon", "Caesium", + "Barium", "Lanthanum", "Cerium", "Praseodymium", "Neodymium", + "Promethium", "Samarium", "Europium", "Gadolinium", + "Terbium", "Dysprosium", "Holmium", "Erbium", "Thulium", + "Ytterbium", "Lutetium", "Hafnium", "Tantalum", "Tungsten", + "Rhenium", "Osmium", "Iridium", "Platinum", "Gold", + "Mercury", "Thallium", "Lead", "Bismuth", "Polonium", + "Astatine", "Radon", "Francium", "Radium", "Actinium", + "Thorium", "Protoactinium", "Uranium", "Neptunium", + "Plutonium", "Americium", "Curium", "Berkelium", + "Californium", "Einsteinium", "Fermium", "Mendelevium", + "Nobelium", "Lawrencium" +}; + +bool geom_check_handle(FILE *geom, char *msg) { + + bool ret_val; + + ret_val = geom > 0 && geom < max_geom; + if (ret_val) ret_val = ret_val && active[geom]; + + if (!ret_val) { + printf("%s: geometry handle invalid %d", msg, geom); + geom_err_info(msg); + } + + return ret_val; +} + +bool geom_check_cent(FILE *geom, char *msg, int icent) { + bool ret_val; + ret_val = icent > 0 && icent <= ncenter[geom]; + if (!ret_val) { + printf("%s: icent invalid %d %s\n", msg, icent, names[geom]); + geom_err_info(msg); + geom_print(geom); + } + return ret_val; +} + +bool geom_rtdb_in(FILE *rtdb) { + + /* + load in info about known geometries ... this is more + for diagnostic and debugging purposes + */ + FILE *geom; + bool ret_val = false; + int ngeom_rtdb = 0; + + if (rtdb_par_get(rtdb, "geometry:ngeom", MT_INT, 1, &ngeom_rtdb)) { + if (!rtdb_par_cget(rtdb, "geometry:names", max_geom, names_rtdb)) { + printf("geom_rtdb_in: rtdb corrupt\n"); + } else { + for (geom = 0; geom < ngeom_rtdb; geom++) { + lenr[geom] = inp_strlen(names_rtdb[geom]); + } + ret_val = true; + } + } + + return ret_val; +} + +bool geom_rtdb_out(FILE *rtdb) { + + bool ret_val; + + // output to rtdb info about known geometries + + ret_val = rtdb_par_put(rtdb, 'geometry:ngeom', MT_INT, 1, ngeom_rtdb) + && rtdb_par_cput(rtdb, 'geometry:names', max_geom, names_rtdb); + if (!ret_val) printf(" geom_rtdb_out: rtdb is corrupt "); + +} + +bool geom_rtdb_add(FILE *rtdb, char *name) { + FILE *geom; + bool status, ret_val; + int ln; + + // See if name is on the rtdb already + ln = strlen(name); + status = geom_rtdb_in(rtdb); + ret_val = true; + for (geom = 0; geom < ngeom_rtdb; geom++) { + if (strncmp(name, names_rtdb[geom], ln) == 0) { + return true; + } + } + + // Name is not present ... add and rewrite info + if (ngeom_rtdb == max_geom_rtdb) { + printf(" geom_rtdb_add: too many geometries on rtdb %s\n", name); + return false; + } + + ngeom_rtdb++; + strncpy(names_rtdb[ngeom_rtdb], name, ln); + lenr[ngeom_rtdb] = ln; + + if (!geom_rtdb_out(rtdb)) { + printf(" geom_rtdb_add: rtdb error adding %.*s\n", ln, name); + return false; + } + + return true; +} + +bool geom_err_info(char *info) { + FILE *geom; + int ngeom = 0; + /* + For internal use of the geom routines only: print out + info of known geometries to aid in diagnosing a problem + */ + for (geom = 0; geom < max_geom; geom++) { + if (active[geom]) { + ngeom++; + } + } + + printf(" %s: open geometries: %d\n", info, ngeom); + + ngeom = 0; + for (geom = 0; geom < max_geom; geom++) { + if (active[geom]) { + printf(" %d %s: \"%s\" -> \"%s\"\n", ngeom, info, names[geom], trans[geom]); + } + } + + if (ngeom_rtdb > 0) { + printf(" %s: geometries in last accessed data base: %d\n", info, ngeom_rtdb); + for (geom = 0; geom < ngeom_rtdb; geom++) { + printf(" %s\n", names_rtdb[geom]); + } + } + + return true; +} + +bool geom_rtdb_load(FILE *rtdb, FILE *geom, char *name) { + char tmp[256]; + int k; + bool status, ret_val; + + ret_val = geom_check_handle(geom, "geom_rtdb_load"); + if (!ret_val) return false; + status = geom_rtdb_in(rtdb); + + // Translate the provided name + strcpy(names[geom], name); + lenn[geom] = strlen(name); + strcpy(trans[geom], "junk"); + if (!context_rtdb_match(rtdb, name, trans[geom])) + strcpy(trans[geom], name); + lent[geom] = strlen(trans[geom]); + + // Now get the info from the data base + strcpy(tmp, "geometry:"); + strncat(tmp, trans[geom], lent[geom]); + k = strlen(tmp) + 1; + status = true; + + strcpy(tmp + k, ":ncenter"); + status = status && rtdb_par_get(rtdb, tmp, MT_INT, 1, &ncenter[geom]); + strcpy(tmp + k, ":coords"); + status = status && rtdb_par_get(rtdb, tmp, MT_DBL, max_cent * 3, &coords[1][1][geom]); + strcpy(tmp + k, ":charges"); + status = status && rtdb_par_get(rtdb, tmp, MT_DBL, max_cent, &charge[1][geom]); + strcpy(tmp + k, ":efield"); + status = status && rtdb_par_get(rtdb, tmp, MT_DBL, 3, &efield[1][geom]); + strcpy(tmp + k, ":latvec"); + status = status && rtdb_par_get(rtdb, tmp, MT_DBL, 9, &latvec[1][1][geom]); + strcpy(tmp + k, ":tags"); + status = status && rtdb_par_cget(rtdb, tmp, max_cent, &tags[1][geom]); + + if (!status) { + printf(" geom_rtdb_load: not found or rtdb corrupt: %.*s -> %.*s\n", lenn[geom], names[geom], lent[geom], trans[geom]); + geom_err_info("geom_rtdb_load"); + return false; + } + + // Determine if system is periodic or if external fields are applied + oefield[geom] = ddot(3, efield[1][geom], 1, efield[1][geom], 1) > 0.0; + operiodic[geom] = ddot(9, latvec[1][1][geom], 1, latvec[1][1][geom], 1) > 0.0; + + // Compute effective nuclear repulsion energy, dipole and interaction with external fields + geom_compute_values(geom); + + active[geom] = true; + return true; +} + +double geom_compute_values(FILE *geom) { + /* + compute effective nuclear repulsion energy, dipole and + interaction with external fields + */ + + double e, r; + int i, j; + + e = 0.0; + ndipole[0][geom] = 0.0; + ndipole[1][geom] = 0.0; + ndipole[2][geom] = 0.0; + + // compute nuclear dipole moment and usual nuclear repulsion energy + for (i = 0; i < ncenter[geom]; i++) { + for (j = 0; j < 3; j++) { + ndipole[j][geom] += charge[i][geom] * coords[j][i][geom]; + } + for (j = i + 1; j < ncenter[geom]; j++) { + r = sqrt(pow(coords[0][i][geom] - coords[0][j][geom], 2) + + pow(coords[1][i][geom] - coords[1][j][geom], 2) + + pow(coords[2][i][geom] - coords[2][j][geom], 2)); + e += charge[i][geom] * charge[j][geom] / r; + } + } + + // add in interaction of nuclear dipole with external field + e += ddot(3, ndipole[0][geom], 1, efield[0][geom], 1); + + erep[geom] = e; +} + +bool geom_rtdb_store(FILE *rtdb, char *name, FILE *geom) { + bool status, ret_val; + char tmp[256]; + + ret_val = geom_check_handle(geom, "geom_rtdb_store"); + if (!ret_val) { + return false; + } + + // Update the name if provided + if (name != NULL && strcmp(name, "") != 0) { + strcpy(names[geom], name); + lenn[geom] = strlen(name); + } + + // If not process 0 return ... this is so that input routines can be completely single threaded + if (nodeid() != 0) { + return true; + } + + // Try to translate the name + strcpy(trans[geom], "junk"); + if (!context_rtdb_match(rtdb, name, trans[geom])) { + strcpy(trans[geom], name); + } + lent[geom] = strlen(trans[geom]); + + // Now put the info into the data base + strcpy(tmp, "geometry:"); + k = strlen(tmp); + status = true; + + strcpy(tmp[k], ":ncenter\0"); + status = status && rtdb_par_put(rtdb, tmp, MT_INT, 1, &ncenter[geom]); + strcpy(tmp[k], ":coords\0"); + status = status && rtdb_par_put(rtdb, tmp, MT_DBL, ncenter[geom] * 3, &coords[1][1][geom]); + strcpy(tmp[k], ":charges\0"); + status = status && rtdb_par_put(rtdb, tmp, MT_DBL, ncenter[geom], &charge[1][geom]); + strcpy(tmp[k], ":efield\0"); + status = status && rtdb_par_put(rtdb, tmp, MT_DBL, 3, &efield[1][geom]); + strcpy(tmp[k], ":latvec\0"); + status = status && rtdb_par_put(rtdb, tmp, MT_DBL, 9, &latvec[1][1][geom]); + strcpy(tmp[k], ":tags\0"); + status = status && rtdb_par_cput(rtdb, tmp, ncenter[geom], &tags[1][geom]); + + // Insert translated name into list of known geometries + status = status && geom_rtdb_add(rtdb, name); + + // Check that all rtdb operations were successful + if (!status) { + printf(" geom_rtdb_store: write to rtdb failed: %.*s -> %.*s\n", lenn[geom], names[geom], lent[geom], trans[geom]); + geom_err_info("geom_rtdb_store"); + return false; + } + + return true; +} + +bool geom_rtdb_delete(FILE *rtdb, char *name) { + char translation[256], tmp[256]; + int lt, geom, geom2, k; + bool status, set_true = false; + + // try to translate the provided name + if (rtdb_par_cget(rtdb, name, 1, translation) != 0) { + strcpy(translation, name); + } + lt = strlen(translation); + + // locate name in list and remove + status = geom_rtdb_in(rtdb); + for (geom = 1; geom <= ngeom_rtdb; geom++) { + if (strncmp(names_rtdb[geom], translation, lt) == 0) { + set_true = true; + break; + } + } + + if (!set_true) { + printf(" geom_rtdb_delete: no such geometry %.*s -> %.*s\n", strlen(name), name, lt, translation); + } + + for (geom2 = geom + 1; geom2 <= ngeom_rtdb; geom2++) { + strcpy(names_rtdb[geom2 - 1], names_rtdb[geom2]); + } + ngeom_rtdb--; + + status = geom_rtdb_out(rtdb); + + // delete each entry associated with a geometry in the database + strcpy(tmp, "geometry:"); + k = strlen(tmp); + + strcpy(tmp[k], ":ncenter"); + status = status && rtdb_par_delete(rtdb, tmp); + strcpy(tmp[k], ":coords"); + status = status && rtdb_par_delete(rtdb, tmp); + strcpy(tmp[k], ":charges"); + status = status && rtdb_par_delete(rtdb, tmp); + strcpy(tmp[k], ":efield"); + status = status && rtdb_par_delete(rtdb, tmp); + strcpy(tmp[k], ":latvec"); + status = status && rtdb_par_delete(rtdb, tmp); + strcpy(tmp[k], ":tags"); + status = status && rtdb_par_delete(rtdb, tmp); + + // check status of all rtdb stores + if (!status) { + printf(" geom_rtdb_delete: rtdb corrupt %.*s\n", lt, translation); + geom_err_info("geom_rtdb_delete"); + return false; + } + + return true; +} + +bool geom_create(FILE *geom, char *name) { + char translation[256]; + int i; + + // Assign the next free slot for a geometry + for (i = 0; i < max_geom; i++) { + if (!active[i]) { + break; + } + } + + if (i == max_geom) { + printf("geom_create: too many geoms trying to create %s\n", name); + geom_err_info("geom_create"); + return false; + } + + // Store info about the geometry + strcpy(names[i], name); + strcpy(trans[i], " "); + lenn[i] = strlen(name); + ncenter[i] = 0; + active[i] = true; + + return true; +} + +bool geom_destroy(FILE *geom) { + + bool ret_val; + bool ret_val = geom_check_handle(geom, "geom_destroy"); + if (!ret_val) return false; + + active[geom] = false; + + return true; +} + +bool geom_cart_set(FILE *geom, int ncent, char *t[], double c[3][ncent], double q[ncent]) { + + int i; + bool ret_val; + + if (!geom_check_handle(geom, "geom_cart_set")) { + return false; + } + + if (ncent <= 0 || ncent > max_cent) { + printf("geom_cart_set: too many centers %d %s\n", ncent, names[geom]); + return false; + } + + ncenter[geom] = ncent; + for (i = 0; i < ncent; i++) { + strcpy(tags[i][geom], t[i]); + charge[i][geom] = q[i]; + coords[0][i][geom] = c[0][i]; + coords[1][i][geom] = c[1][i]; + coords[2][i][geom] = c[2][i]; + } + /* + compute effective nuclear repulsion energy, dipole and + interaction with external fields + */ + geom_compute_values(geom); + + return true; +} + +bool geom_cart_get(FILE *geom, int *ncent, char *t[], double c[][ncent], double q[]) { + + int i; + + if (!geom_check_handle(geom, "geom_cart_get")) { + return false; + } + + *ncent = ncenter[geom]; + for (i = 0; i < *ncent; i++) { + strcpy(t[i], tags[i][geom]); + q[i] = charge[i][geom]; + c[0][i] = coords[0][i][geom]; + c[1][i] = coords[1][i][geom]; + c[2][i] = coords[2][i][geom]; + } + + return true; +} + +bool geom_cent_get(FILE *geom, int icent, char *t, double c[3], double *q) { + bool ret_val; + ret_val = geom_check_handle(geom, "geom_cent_get"); + if (!ret_val) return false; + ret_val = geom_check_cent(geom, "geom_cent_get", icent); + if (!ret_val) return false; + + strcpy(t, tags[icent][geom]); + c[0] = coords[0][icent][geom]; + c[1] = coords[1][icent][geom]; + c[2] = coords[2][icent][geom]; + q = charge[icent][geom]; + + return true; +} + +bool geom_cent_set(FILE *geom, int icent, char *t, double c[3], double q) { + if (!geom_check_handle(geom, "geom_cent_set")) { + return false; + } + + if (!geom_check_cent(geom, "geom_cent_set", icent)) { + return false; + } + + strcpy(tags[icent][geom], t); + coords[0][icent][geom] = c[0]; + coords[1][icent][geom] = c[1]; + coords[2][icent][geom] = c[2]; + charge[icent][geom] = q; + + geom_compute_values(geom); + + return true; +} + +bool geom_ncent(FILE *geom, int ncent) { + bool ret_val; + ret_val = geom_check_handle(geom, "geom_ncent"); + if (!ret_val) return false; + ncent = ncenter[geom]; + + return true; +} + +bool geom_cent_tag(FILE *geom, int icent, char *tag) { + if (!geom_check_handle(geom, "geom_cent_tag")) { + return false; + } + + if (!geom_check_cent(geom, "geom_cent_tag", icent)) { + return false; + } + + strcpy(tag, tags[icent][geom]); + + return true; +} + +bool geom_latvec_set(FILE *geom, double vectors[3][3]) { + errquit("geom_latvec_set: not yet!", 0); + + return false; +} + +bool geom_latvec_get(FILE *geom, double vectors[3][3]) { + errquit("geom_latvec_get: not yet!", 0); + + return false; +} + +bool geom_efield_set(FILE *geom, double efield[3]) { + errquit("geom_efield_set: not yet!", 0); + geom_set_values(geom); + + return false; +} + +bool geom_efield_get(FILE *geom, double efield) { + errquit("geom_efield_get: not yet!", 0); + + return false; + +} + +bool geom_print(FILE *geom) { + /* + Basic printing of cartesian geometry ... needs support for + user defined units, internal coords, different formats, ... + */ + + int icent, ivec, i; + bool ret_val; + + if (!geom_check_handle(geom, "geom_print")) { + return false; + } + + printf(" Geometry (au) \"%s\" -> \"%s\"\n", names[geom], trans[geom]); + printf(" -------------\n"); + printf(" No. Tag Charge X Y Z\n"); + printf(" ---- ---------------- ---------- -------------- -------------- --------------\n"); + + for (icent = 0; icent < ncenter[geom]; icent++) { + printf("%4d %16s %10.6f %14.8f %14.8f %14.8f\n", icent, tags[icent][geom], charge[icent][geom], coords[0][icent][geom], coords[1][icent][geom], coords[2][icent][geom]); + } + + printf("Effective nucler repulsion charge (au) %18.10f", erep[geom]); + + if (operiodic[geom]) { + printf("Periodic lattice vectors (au)\n"); + printf(" -----------------------------\n"); + printf(" X Y Z\n"); + printf(" ---------------- ---------------- ----------------\n"); + for (ivec = 0; ivec < 3; ivec++) { + printf(" %17.10f %17.10f %17.10f\n", latvec[ivec][0][geom], latvec[ivec][1][geom], latvec[ivec][2][geom]); + } + + } + + if (oefield[geom]) { + printf("Electric Field (au)\n"); + printf(" -------------------\n"); + printf(" X Y Z\n"); + printf(" ---------------- ---------------- ----------------\n"); + printf(" %17.10f %17.10f %17.10f\n", efield[0][geom], efield[1][geom], efield[2][geom]); + } + + return true; +} + +bool geom_tag_to_element(char *tag, char *symbol, char *element, int *atn) { + /* + attempt to figure out which element a tag refers to + and return the symbol, name and atomic no. + */ + + bool ret_val; + int lbuf, ind; + char buf[17]; + char sym1[15] = {'h', 'b', 'c', 'n', 'o', 'f', 'p', 's', 'k', 'v', 'y', 'i', 'w', 'u'}; + int atn1[14] = {1, 5, 6, 7, 8, 9, 15, 16, 19, 23, 39, 53, 74, 92}; + + ret_val = false; + /* + eliminate conventions that refer to centers used for + computation purposes .. just bq for now + */ + lbuf = strlen(buf); + if (lbuf == 0) return false; + + for (int i = 0; i < lbuf; i++) { + buf[i] = tolower(buf[i]); + } + + if (strncmp(buf, "bq", 2) == 0) { + strcpy(element, "point charge"); + strcpy(symbol, "bq"); + atn = 0; + return false; + } + /* + Attempt to match the first 4 characters of the + full names of the elements + */ + atn = 0; + if (lbuf >= 4) { + for (int i = 0; i < nelements; i++) { + if (strncmp(buf, elements[i], 4) == 0) { + strcpy(symbol, symbols[i]); + strcpy(element, elements[i]); + atn = i; + ret_val = true; + return true; + } + } + } + /* + Failed ... attempt to match the first two characters + against two character element names + */ + if (buf[1] != ' ') { + for (int i = 0; i < nelements; i++) { + if (strncmp(buf, symbols[i], 2) == 0) { + strcpy(symbol, symbols[i]); + strcpy(element, elements[i]); + atn = i; + ret_val = true; + return true; + } + } + } + + // Last ditch attempt ... match against 1 character symbols + for (int i = 0; i < 14; i++) { + if (buf[0] == sym1[i]) { + ind = atn1[i]; + strcpy(symbol, symbols[ind]); + strcpy(element, elements[ind]); + atn = ind; + ret_val = true; + return true; + } + } + + // Nothing matched + strcpy(symbol, " "); + strcpy(element, " "); + atn = 0; + return false; + +} \ No newline at end of file diff --git a/src/geom/geom.doc b/src/geom/geom.doc new file mode 100644 index 0000000..ab12b0b --- /dev/null +++ b/src/geom/geom.doc @@ -0,0 +1,113 @@ + +The geometry data includes + + 1) A description of the coordinates of all types of centers (e.g., + atom, charge, basis function) + + 2) Charges (and I guess possibly other potentials) associated with + those centers + + 3) Tags (names) of centers + + 4) Masses associated with centers + + 5) Variables for optimization (e.g., via constrained cartesians + or zmatrix variables) + + 6) Any other simple scalar/vector attributed associated + specifically with a center + +Operations + + 1) Store/retrieve from the database + + logical geom_rtdb_load(rtdb, name, geom) + integer rtdb [input] + character*(*) name [input] + integer geom [output] + + logical geom_rtdb_store(rtdb, 'geometry', geom) + integer rtdb [input] + character*(*) name [input] + integer geom [input] + + 2) Create/destroy + + logical geom_create(geom) + integer geom [output] + + logical geom_destroy(geom) + integer geom [input] + + 3) Set/get commmon values for all centers + + logical geom_cart_set(geom, ncent, tags, coords, charges) + integer geom [input] + integer ncent [input] + character*(*) tags(ncent) [input] + character*(*) coords(3, ncent) [input] + character*(*) charges(ncent) [input] + + logical geom_cart_get(geom, ncent, tags, coords, charges) + integer geom [input] + integer ncent [output] + character*(*) tags(ncent) [output] + character*(*) coords(3, ncent) [output] + character*(*) charges(ncent) [output] + + 4) Set/get common values for specific centers + + logical geom_cent_set(geom, icent, tag, coord, charge) + integer geom [input] + integer ncent [input] + character*(*) tag [input] + character*(*) coords(3) [input] + character*(*) charge [input] + + logical geom_cent_get(geom, icent, tag, coord, charge) + integer geom [input] + integer ncent [output] + character*(*) tag [output] + character*(*) coords(3) [output] + character*(*) charge [output] + + 5) Inquiry routines + + integer function geom_ncent(geom) + integer geom [input] + + logical function geom_cent_tag(geom, icent, tag) + integer geom [input] + integer icent [input] + character*(*) tag [output] + + 6) Set/get specific values for specific centers + + There are two possibilities here + + a) adopt an extensible definition of properties associated + with a center. This includes registering new properties + with a name and routines to set/get/load/store the values + and some general format (e.g., netcdf) for describing + and passing data. + + b) adopt a static definition of the data structures and + require recompilation after the structures have been changed + and new routines provided. + + Do we think that new properties will be added very regularly or + that this will become very infrequent? I tend to think the latter, + so a) is not yet worth the effort. Since b) requires very little + effort we can always change our minds and do a) later. + + + 7) Zmatrix routines ... not yet defined + + n_zmat_cent, n_zmat_vars, ... + logical geom_zmat_defined() + call geom_zmat_get + call geom_zmat_set + ... + + +Data on the rtdb diff --git a/src/geom/geom.h b/src/geom/geom.h new file mode 100644 index 0000000..1da34ee --- /dev/null +++ b/src/geom/geom.h @@ -0,0 +1,31 @@ +#ifndef _GEOM_H +#define _GEOM_H + +#include + + bool geom_check_handle(FILE *, char *); + bool geom_check_cent(FILE *, char *, int); + bool geom_rtdb_in(FILE *); + bool geom_rtdb_out(FILE *); + bool geom_rtdb_add(FILE *, char *); + bool geom_err_info(char *); + bool geom_rtdb_load(FILE *, FILE *, char *); + double geom_compute_values(FILE *); + bool geom_rtdb_store(FILE *, char *, FILE *); + bool geom_rtdb_delete(FILE *, char *); + bool geom_create(FILE *, char *); + bool geom_destroy(FILE *); + bool geom_cart_set(FILE *, int, char *[], double[3][], double[]); + bool geom_cart_get(FILE *, int *, char *[], double *[], double []); + bool geom_cent_get(FILE *, int, char *, double[3], double *); + bool geom_cent_set(FILE *, int, char *, double[3], double); + bool geom_ncent(FILE *, int); + bool geom_cent_tag(FILE *, int, char *); + bool geom_latvec_set(FILE *, double [3][3]); + bool geom_latvec_get(FILE *, double [3][3]); + bool geom_efield_set(FILE *, double[3]); + bool geom_efield_get(FILE *, double); + bool geom_print(FILE *); + bool geom_tag_to_element(char *, char *, char *, int *); + +#endif \ No newline at end of file diff --git a/src/geom/geomP.h b/src/geom/geomP.h new file mode 100644 index 0000000..c4aee15 --- /dev/null +++ b/src/geom/geomP.h @@ -0,0 +1,84 @@ +#ifndef _GEOMP_H +#define _GEOMP_H +/* + Private fortran include file for the geometry routines + + Parameters + + max_geom = maximum no. of geometries + max_cent = maximum no. of centers in a geometry + max_geom_rtdb = maximum no. of geometries stored in the rtdb + nelments = no. of elements that info is stored about + + [The only thing that cannot be dynamically allocated are the + character variables for the tags ... I was lazy and just statically + dimensioned everything ... just drudge work to dynamically + allocate though if necessary ... which it hopefully won't be + ... since only geom.F (and maybe the basis routines) include + this header file only these need to be recompiled if the parameters + are changed] + + Members of /cgeometry/ + + ngeom_rtdb = current no. of geometries on the rtdb + active(1:max_geom) = true if this geometry is open + ncenter(1:max_geom) = no. of centers in this geometry + coords(1:3,1:max_cent,1:max_geom) = cartesian coords of this geometry + charge(1:max_cent,1:max_geom) = charges associated with centers + dipole ... not yet + quadrupole ... not yet + pseudopotential ... not yet + efield(1:3,1:max_geom) = external electric field applied to this system + oefield = true if efield is on + latvec(1:3,1:3,1:max_geom) = vectors specifing periodicity + (null vector gives no periodicity) + operiodic = true if a lattice vector is non-null + erep(1:max_geom) = interaction energy of centers with each other + and external fields. At its simplest this is + just the nuclear repulsion energy + ndipole(1:3,1:max_geom) = nuclear dipole moment + Members of /ccgeometry/ + + names(1:max_geom) = names of open geometries + trans(1:max_geom) = translations of names of open geoms + names_rtdb(1:max_geom) = names of geometries in the rtdb + tag(1:max_cent,1:max_geom) = tags associated with centers + lenn(1:max_geom) = length of names(geom) minus trailing blanks + lent(1:max_geom) = length of trans(geom) ... + lenr(1:max_geom) = length of names_rtdb(geom) ... + symbols(1:nelements) = symbols for elements + elements(1:nelements) = names of elements +*/ + +#define MAX_GEOM 2 +#define MAX_CENT 1000 +#define MAX_GEOM_RTDB 100 +#define NELEMENTS 103 + +typedef struct { + double coords[3][MAX_CENT][MAX_GEOM]; + double charge[MAX_CENT][MAX_GEOM]; + double efield[3][MAX_GEOM]; + double latvec[3][3][MAX_GEOM]; + double erep[MAX_GEOM]; + double ndipole[3][MAX_GEOM]; + int ncenter[MAX_GEOM]; + int active[MAX_GEOM]; + int lenn[MAX_GEOM]; + int lent[MAX_GEOM]; + int lenr[MAX_GEOM]; + int operiodic[MAX_GEOM]; + int oefield[MAX_GEOM]; + int ngeom_rtdb; +} CGeometry; + +typedef struct { + char names[MAX_GEOM][256]; + char trans[MAX_GEOM][256]; + char names_rtdb[MAX_GEOM_RTDB][256]; + char tags[MAX_CENT][MAX_GEOM][16]; + char symbols[NELEMENTS][2]; + char elements[NELEMENTS][16]; +} CCGeometry; + +#endif // _GEOMP_H diff --git a/src/geom/geom_input.c b/src/geom/geom_input.c new file mode 100644 index 0000000..93ef968 --- /dev/null +++ b/src/geom/geom_input.c @@ -0,0 +1,98 @@ +#include +#include + +#include "inp.h" +#include "geom.h" +#include "tcgmsg.h" + +void geom_input(FILE *rtdb, bool print) { + char field[255]; // for character input + char name[255]; // for name of geometry + char units[12]; // holds units of coordinates + int ncenter; // counts no. of centers as input + FILE *geom; // handle for geometry + bool status; // scratch for return codes + const int max_center = 1000; // parameter for local array dimension + double coords[max_center][3]; + double charge[max_center]; + char tags[max_center][16]; + /* + read a geometry from the input deck and output it + to the rtdb. + + current input line should begin 'geometry ...' + + Cartesians only for now + */ + if (nodeid() != 0) return; + + // Check that this is indeed a geometry line + inp_set_field(0); // goto start of line + if (!inp_a(field)) { + errquit("geom_input: no input present", 0); + } + if (!inp_compare(false, "geom", field)) { + errquit("geom_input: not geometry input", 0); + } + + // geometry [] [units ] + strcpy(units, "atomic units"); + strcpy(name, " "); + while (inp_a(field)) { + if (inp_compare(false, "units", field)) { + if (!inp_a(units)) { + errquit("geom_input: geometry [] [units ]", 0); + } + geom_check_units(units); + } else { + if (strcmp(name, " ") != 0) { + errquit("geom_input: geometry [] [units ]", 0); + } + strcpy(name, field); + } + } + + if (!geom_create(geom, name)) { + errquit("geom_input: geom_create failed !", 0); + } + + // tag charge x y z + ncenter = 0; + while (inp_read()) { + status = inp_a(field); + if (inp_compare(false, "end", field)) break; + + else { + if ((ncenter + 1) == max_center) + errquit("geom_input: too many centers?", ncenter); + strcpy(tags[ncenter + 1], field); + status = status && inp_f(charge[ncenter + 1]); + status = status && inp_f(coords[0][ncenter + 1]); + status = status && inp_f(coords[1][ncenter + 1]); + status = status && inp_f(coords[2][ncenter + 1]); + if (!status) + errquit("geom_input: ", 0); + ncenter++; + } + } + + if (!geom_cart_set(geom, ncenter, tags, coords, charge)) { + errquit("geom_input: geom_cart_set failed", 0); + } + + if (print) { + if (!geom_print(geom)){ + errquit("geom_input: print failed ", 0); + } + } + + if (!geom_rtdb_store(rtdb, name, geom)) { + errquit("geom_input: geom_rtdb_store failed", 0); + } + + if (!geom_destroy(geom)) { + errquit("geom_input: geom_destroy failed", 0); + } + + // done +} diff --git a/src/gradients/Makefile b/src/gradients/Makefile deleted file mode 100644 index 2fe9d8e..0000000 --- a/src/gradients/Makefile +++ /dev/null @@ -1,43 +0,0 @@ - -# OBJ = gradients.o grad_force.o grad1.o scf_gradient.o \ - grad_dens.o grad_inp.o ga_reorder.o -# OBJ_OPTIMIZE = grad2.o grad_getdens.o - -# USES_BLAS = grad2.F ga_reorder.F grad_dens.F - -# LIBRARY = libgradients.a - -#include ../config/makefile.h -#include ../config/makelib.h - - - -CC=gcc - -BUILD = /people/parl703/nwchem/build - -SRC = $(shell pwd) - -LIB = /people/parl703/nwchem/lib - - - - -SOURCES := $(wildcard *.c) -# OBJECTS := $(patsubst %.c, ../../build/%.o, $(SOURCES)) -# OBJ_BUILD = $(addprefix $(BUILD)/, $(OBJ) $(OBJ_OPTIMIZE)) - -OBJ := $(addprefix $(BUILD)/, $(OBJ)) -OBJ_OPTIMIZE := $(addprefix $(BUILD)/, $(OBJ_OPTIMIZE)) - -all: libgradients - -libgradients: object object_opt - ar -cvrsu $(LIB)/libgradients.a $(OBJ) $(OBJ_OPTIMIZE) - -object: $(OBJ) - -object_opt: $(OBJ_OPTIMIZE) - -$(BUILD)/%.o: %.c - $(CC) -I$(SRC) -c $< -o $@ \ No newline at end of file diff --git a/src/gradients/ga_reorder.c b/src/gradients/ga_reorder.c deleted file mode 100644 index 10cde0f..0000000 --- a/src/gradients/ga_reorder.c +++ /dev/null @@ -1,168 +0,0 @@ -#include - -#include "../util/errquit.h" -//#include "global.h" -#include "../util/global.h" - -void ga_reorder(int g_a, bool orow, int *rmap, bool ocol, int *cmap) { - - int g_d, i, j, l_v, k_v, l_vv, k_vv, ma_type, dim1, dim2, jj; - - ga_inquire(g_a, ma_type, dim1, dim2); - - if (!ma_alloc_get(MT_DBL, dim1, "gareo", l_v, k_v)) { - errquit("ga_reorder: could not allocate column", dim1, MA_ERR); - } - - if (!ma_alloc_get(MT_DBL, dim1, "gareo", l_vv, k_vv)) { - errquit("ga_reorder: could not allocate column2", dim1, MA_ERR); - } - - ga_sync(); - if (!ga_duplicate(g_a, g_d, "ga_reorder")) { - errquit("ga_reorder: duplicate failed", 0, GA_ERR); - } - ga_copy(g_a, g_d); - - for (j = ga_nodeid(); j < dim2; j += ga_nnodes()) { - if (orow) { - ga_get(g_d, 1, dim1, j, j, dbl_mb[k_v], dim1); - for (i = 0; i < dim1; i++) { - dbl_mb[k_vv+rmap[i]-1] = dbl_mb[k_v+i-1]; - } - } else { - ga_get(g_d, 1, dim1, j, j, dbl_mb[k_vv], dim1); - } - jj = j; - if (ocol) {jj = cmap[j];} - ga_put(g_a, 1, dim1, jj, jj, dbl_mb[k_vv], dim1); - } - - if (!ma_free_heap(l_vv)) { - errquit("ga_reo: ma?", 0, MA_ERR); - } - - if (!ma_free_heap(l_v)) { - errquit("ga_reo: ma2?", 0, MA_ERR); - } - - if (!ga_destroy(g_d)) { - errquit("ga_reo: ga_destroy?", 0, GA_ERR); - } - -} - -void nga_reorder(int g_a, bool orow, int *rmap, bool ocol, int *cmap) { - /* - This is basically just an extension of ga_reorder and is not very - generic at this point. As a matter of fact, it assumes (and tests) - that the dimension is 3 and that you only want to reorder the last - two indices. This can be made more general after I test this version. - Also, I am wasting a lot of memory by duplicating the whole ga. This - will need to be optimized in the future. - */ - - int g_d, i, j, l_v, k_v, l_vv, k_vv, ma_type; - int dim0, dim1, dim2, jj; - int ndim, dims[3], lo[3], hi[3], ld[2]; - - ndim = ga_ndim(g_a); - if (ndim != 3) { - errquit("nga_reorder: must have 3 dimensions", ndim, GA_ERR); - } - nga_inquire(g_a, ndim, dims); - dim1 = dims[1]; - dim2 = dims[2]; - - if (!ma_alloc_get(MT_DBL, dim1, "gareo", l_v, k_v)) { - errquit("ga_reorder: could not allocate column", dim1, GA_ERR); - } - if (!ma_alloc_get(MT_DBL, dim1, "gareo", l_vv, k_vv)) { - errquit("ga_reorder: could not allocate column2", dim1, GA_ERR); - } - - ga_sync(); - if (!ga_duplicate(g_a, g_d, "ga_reorder")) { - errquit("ga_reorder: duplicate failed", 0, GA_ERR); - } - ga_copy(g_a, g_d); - - ld[0] = 1; - lo[1] = 1; - hi[1] = dim1; - ld[1] = dim1; - for (dim0 = 0; dim0 < dims[0]; i++) { - lo[0] = dim0; - hi[0] = dim0; - for (j = ga_nodeid(); j < dim2; j += ga_nnodes()) { - lo[2] = j; - hi[2] = j; - if (orow) { - nga_get(g_d, lo, hi, dbl_mb[k_v], ld); - for (i = 0; i < dim1; i++) { - dbl_mb[k_vv+rmap[i]-1] = dbl_mb[k_v+i-1]; - } - } else { - nga_get(g_d, lo, hi, dbl_mb[k_vv], ld); - } - - jj = j; - if (ocol) {jj = cmap[j];} - lo[2] = jj; - hi[2] = jj; - nga_put(g_a, lo, hi, dbl_mb[k_vv], ld); - } - } - - if (!ma_free_heap(l_vv)) errquit("ga_reo: ma?", 0, MA_ERR); - if (!ma_free_heap(l_v)) errquit("ga_reo: ma2?", 0,MA_ERR); - ga_sync(); - if (!ma_free_heap(g_d)) errquit("ga_reo: ga_destroy", 0, GA_ERR); - -} - -void matrix_reorder(int dim1, int dim2, double *a, bool orow, int *rmap, bool ocol, int *cmap) { - - int i, j, l_v, k_v, l_vv, k_vv, jj; - int l_d, k_d; - - if (!ma_alloc_get(MT_DBL, dim1*dim2, "mareo", l_d, k_d)) { - errquit("ga_reorder: could not allocate dup", dim1*dim2, MA_ERR); - } - - if (!ma_alloc_get(MT_DBL, dim1, "mareo", l_v, k_v)) { - errquit("ga_reorder: could not allocate column", dim1, MA_ERR); - } - - if (!ma_alloc_get(MT_DBL, dim1, "mareo", l_vv, k_vv)) { - errquit("ga_reorder: could not allocate column2", dim1, MA_ERR); - } - - dcopy(dim1*dim2, a, 1, dbl_mb[k_d], 1); - - for (j = 0; j < dim2; j++) { - if (orow) { - dcopy(dim1, dbl_mb[k_d+j*dim1], 1, dbl_mb[k_v], 1); - for (i = 0; i < dim1; i++) { - dbl_mb[k_vv+rmap[i]-1] = dbl_mb[k_v+i-1]; - } - } else { - dcopy(dim1, dbl_mb[k_d+j*dim1], 1, dbl_mb[k_vv], 1); - } - jj = j; - if (ocol) jj = cmap[j]; - dcopy(dim1, dbl_mb[k_vv], 1, a[jj], 1); - } - - if (!ma_free_heap(l_vv)) { - errquit("ma_reo: ma?", 0, MA_ERR); - } - - if (!ma_free_heap(l_v)) { - errquit("ma_reo: ma2?", 0, MA_ERR); - } - - if (!ma_free_heap(l_d)) { - errquit("ma_reo: ma?", 0, MA_ERR); - } -} \ No newline at end of file diff --git a/src/gradients/grad1.c b/src/gradients/grad1.c deleted file mode 100644 index 7ca8436..0000000 --- a/src/gradients/grad1.c +++ /dev/null @@ -1,218 +0,0 @@ -#include - -#include "../util/global.h" -//#include "geom.h" -//#include "bas.f" -//#include "rtdb.h" -//#include "sym.h" -//#include "bq_params.h" - -#define NO_BQGEM 1 - -void grad1(double *H, int lbuf, double *scr, int lscr, double *dens, - double *wdens, double *frc_nuc, double *frc_kin, double *frc_wgh, - int g_force, int *g_dens, int g_wdens, int basis, int geom, int nproc, - int nat, int max_at_bf, int rtdb, bool oskel, int ndens ) { - - int ijatom, next, iat1, iat2, iat3, ish1, ish2, - iab1f, iab1l, iab2f, iab2l, iac1f, iac1l, iac2f, iac2l, - if1, il1, if2, il2, icart, ic, nint, ip1, ip2; - - double crd1[3], crd2[3]; // atomic coordinates; - - int idatom[2]; - - double dE, dx, dy, dz, qfac, fact, q1, q2; - - bool status, pointforce, dobq; - - char name[16]; - - int bq_ncent; - int i_qbq,i_cbq; - double r12; - - int task_size; - -// AJL/Begin/SPIN ECPs - int ecp_channels; - int iecp; - double H_beta[lbuf]; - double dens_beta[max_at_bf][max_at_bf]; -#ifdef NO_BQGEM -//#include "inp.h" - char bqchar[2]; -#endif - -// Read this value from rtdb vvvv - if (!rtdb_get(rtdb, "dft:spin_polarised_ecps'", MT_INT, 1, ecp_channels)) { - ecp_channels = 1; - } - -/* AJL: With spin-polarised ECPs Hcore will be spin dependent - See Szabo and Ostlund pg. 215 - So we need to separate out the densities - - if (ecp_channels.gt.1) then - - Restore alpha and beta densities to calculate spin-polarised - derivatives - - call ga_print(g_dens(1)) - call ga_print(g_dens(2)) - call ga_dadd(1d0, g_dens(1), -1d0, g_dens(2), g_dens(1)) - call ga_print(g_dens(1)) - call ga_print(g_dens(2)) - end if - AJL/End */ - - task_size = 1; - status = rtdb_parallel(true); // Broadcast reads to all processes - - pointforce = geom_include_bqbq(geom); - dobq = geom_extbq_on(); - hf_print_set(1); - - ijatom = -1; - next = nxtask(nproc,task_size); - for (iat1 = 0; iat1 < nat; iat1++) { - for (iat2 = 0; iat2 < iat1; iat2++) { - ijatom++; - if (ijatom == next) { - status = bas_ce2bfr(basis,iat1,iab1f,iab1l); - status = bas_ce2bfr(basis,iat2,iab2f,iab2l); - - if (iab1f <= 0 || iab2f <= 0) { - // At least one center has no functions on it ... next atom - goto g1010; - } - - if (oskel) { - if (!sym_atom_pair(geom, iat1, iat2, qfac)) goto g1010; - } else { - qfac = 1.0; - } - - status = bas_ce2cnr(basis,iat1,iac1f,iac1l); - status = bas_ce2cnr(basis,iat2,iac2f,iac2l); - - // AJL/Begin/SPIN ECPs - // call ga_get(g_dens,iab1f,iab1l,iab2f,iab2l,dens,max_at_bf) - for (iecp = 0; iecp < ecp_channels; iecp++) { - if (iecp == 1) { - ga_get(g_dens[iecp],iab1f,iab1l, iab2f,iab2l,dens,max_at_bf); - } else { - ga_get(g_dens[iecp],iab1f,iab1l, iab2f,iab2l,dens_beta,max_at_bf); - } - } - // Recombine g_dens, as it is not used again - // if (ecp_channels.gt.1) then - // call ga_dadd(1d0, g_dens(1), 1d0, g_dens(2), g_dens(1)) - // end if - // g_wdens is not dependent on spin, so can leave this - ga_get(g_wdens,iab1f,iab1l,iab2f,iab2l,wdens,max_at_bf); - // AJL/End - - for (ish1 = iac1f; ish1 < iac1l; ish1++) { - if ( iat1 == iat2 ) iac2l = ish1; - for (ish2 = iac2f; ish2 < iac2l; ish2++) { - // shell block in atomic (D/Dw)-matrix block - status = bas_cn2bfr(basis,ish1,if1,il1); - if1 = if1 - iab1f + 1; - il1 = il1 - iab1f + 1; - status = bas_cn2bfr(basis,ish2,if2,il2); - if2 = if2 - iab2f + 1; - il2 = il2 - iab2f + 1; - - nint = ( il1 - if1 + 1 ) * ( il2 - if2 + 1 ); - - // overlap derivatives - intd_1eov(basis,ish1,basis,ish2,lscr,scr, lbuf,H,idatom); - - // Dw x S - if ( idatom[0] >= 1 ) { - // idatom(1).ge.0 <=> idatom(2).ge.0 (no check necessary) - ic = 0; - for (icart = 0; icart < 3; icart++) { - dE = 0.0; - for (ip1 = if1; ip1 < il1; ip1++) { - for (ip2 = if2; ip2 < il2; ip2++) { - dE += wdens[ip1*il1+ip2] * H[ic]; - } - } - dE = dE * qfac; - frc_wgh[3*icart+idatom[0]] = frc_wgh[3*icart+idatom[0]] - dE - dE; - frc_wgh[3*icart+idatom[1]] = frc_wgh[3*icart+idatom[1]] + dE + dE; - } - } - // 1el. derivatives - if (!dobq) { - intd_1eh1(basis,ish1,basis,ish2,lscr,scr,lbuf,H); - } else { - intd_1epot(basis,ish1,basis,ish2,lscr,scr,lbuf,H); - } - - // AJL/Begin/SPIN ECPs - // With spin-polarised ECPs Hcore will be spin dependent - // See Szabo and Ostlund pg. 215 - if (ecp_channels > 1) { - // 1el. derivatives - if (!dobq) { - // For now this will do, but this could be more efficiently done - intd_1eh1_beta(basis,ish1,basis,ish2,lscr,scr,lbuf,H_beta); - } else { - intd_1epot_beta(basis,ish1,basis,ish2,lscr,scr,lbuf,H_beta); - } - } - // AJL/End - - // D x H - ic = 0; - for (iat3 = 0; iat3 < nat; iat3++) { - for (icart = 0; icart < 3; icart++) { - dE = 0.0; - - } - } - } - } - } - - g1010: continue; - } - } - - - -} - -/* -C> \brief calculate the gradient terms due to the interaction with the -C> COSMO charges -C> -C> Evaluate the gradient contributions from the COSMO embedding. The -C> original part is from Klamt and Schüürmann [1] -C> (see Eqs.(13-16)). The derivatives of matrix \f$A\f$ have been -C> modified by York and Karplus [2] (see Eqs.(73-76)) to obtain smooth -C> potential energy surfaces. York and Karplus also modified matrix -C> \f$B\f$ which is easy to do in their classical force field code. -C> In an ab-initio code this not so easy to do and as it is not -C> required to eliminate singularities the original expression from [1] -C> for \f$B\f$ is used here. -C> -C> ### References ### -C> -C> [1] A. Klamt, G. Schüürmann, -C> "COSMO: a new approach to dielectric screening in solvents with -C> explicit expressions for the screening energy and its gradient", -C> J. Chem. Soc., Perkin Trans. 2, 1993, pp 799-805, DOI: -C> -C> 10.1039/P29930000799. -C> -C> [2] D.M. York, M. Karplus, -C> "A smooth solvation potential based on the conductor-like -C> screening model", J. Phys. Chem. A (1999) 103, -C> pp 11060-11079, DOI: -C> -C> 10.1021/jp992097l. -*/ \ No newline at end of file diff --git a/src/gradients/grad2.c b/src/gradients/grad2.c deleted file mode 100644 index e69de29..0000000 diff --git a/src/gradients/grad_dens.c b/src/gradients/grad_dens.c deleted file mode 100644 index e69de29..0000000 diff --git a/src/gradients/grad_force.c b/src/gradients/grad_force.c deleted file mode 100644 index e69de29..0000000 diff --git a/src/gradients/grad_getdens.c b/src/gradients/grad_getdens.c deleted file mode 100644 index e69de29..0000000 diff --git a/src/gradients/grad_inp.c b/src/gradients/grad_inp.c deleted file mode 100644 index e69de29..0000000 diff --git a/src/gradients/grad_store.c b/src/gradients/grad_store.c deleted file mode 100644 index e69de29..0000000 diff --git a/src/gradients/gradients.c b/src/gradients/gradients.c deleted file mode 100644 index bbee526..0000000 --- a/src/gradients/gradients.c +++ /dev/null @@ -1,128 +0,0 @@ -#include -#include -#include - - - -#include "../util/errquit.h" -//#include "bas.h" -//#include "geom.h" -#include "../util/global.h" -#include "../rtdb/rtdb.h" -//#include "schwarz.h" -#include "../util/util.h" -#include "../util/stdio.h" - -bool gradients(int rtdb) { - - int mt_log; - - // gradients module. - - /* - Assumes SCF has been completed, MO vectors stored - and all information is still in the RTDB - */ - - int geom, basis; // handles - bool status; - char title[255]; - - bool odbug; - bool ocosmo; - bool osome; - - status = rtdb_parallel(true); // Broadcast reads to all processes - ecce_print_module_entry("gradients"); - - // Extract high level info from the data-base setting defaults - - if (!rtdb_cget(rtdb, "title", 1, title)) strncpy(title, " ", 4); - if (!geom_create(geom, "geometry")) errquit("gradients: geom_create?", 0, GEOM_ERR); - if (!geom_rtdb_load(rtdb, geom, "geometry")) errquit("gradients: no geometry ", 0, GEOM_ERR); - if (!bas_create(basis, "ao basis")) errquit("gradients: bas_create?", 0, BASIS_ERR); - if (!bas_rtdb_load(rtdb, geom, basis, "ao basis")) errquit("gradients: no ao basis", 0, BASIS_ERR); - if (!int_normalize(rtdb,basis)) errquit("gradients: normalization failed", 911, INT_ERR); - - /* - Figure out the numer of electrons from the required total - charge and the sum of nuclear charges - - if (.not. rtdb_get(rtdb, 'charge', MT_DBL, 1, charge)) - $ charge = 0.0d0 - */ - - if (nodeid == 0) { - if (util_print("information", print_low)) { - util_print_centered(LuOut, "NWChem Gradients Module", 40, true); - fprintf(stdout, "%s", LuOut); - util_flush(); - } - if (util_print("information", print_medium)) { - fprintf(stdout, "%s", LuOut); - if (title != " ") { - util_print_centered(LuOut, title, 40, false); - fprintf(stdout, "%s", LuOut); - } - util_flush(LuOut); - } - if (util_print("geometry", print_high)) { - if (!geom_print(geom)) { - errquit("gradients: geom_print ?", 0, GEOM_ERR); - } - util_flush(LuOut); - } - if (uitl_print("basis", print_high)) { - if (!bas_print(basis)) { - errquit("gradients: bas_print ?", 0, BASIS_ERR); - } - util_flush(LuOut); - } - } - - odbug = false; - odbug = odbug && ga_nodeid() == 0; - if (rtdb_get(rtdb,"slv:cosmo", mt_log, 1, ocosmo)) { - if (odbug) { - fprintf(stdout, "-cosmo- ... found in -gradients-%s %d", - ocosmo ? "true" : "false", ga_nodeid()); - } - if (ocosmo) { - if (odbug) { - osome = true; - } else { - osome = false; - } - osome = osome && ga_nodeid() == 0; - if (odbug) { - fprintf(stdout, "-cosmo- ... found and .true. %s %d", - ocosmo ? "true" : "false", ga_nodeid()); - } - } else { - if (odbug) { - fprintf(stdout, "-cosmo- ... found but .false. %s %d", - ocosmo ? "true" : "false", ga_nodeid()); - } - } - } else { - if (odbug) { - fprintf(stdout, "-cosmo- not found in -gradients-"); - } - } - ga_sync(); - - // go for it ... finally ... - - grad_force(rtdb, basis, geom); - - // gradients is done destroy basis and geometry handles - // (e.g., preserve the memory available to other modules!!) - - if ( !(bas_destroy(basis) && geom_destroy(geom)) ) { - errquit("gradients:error destroying geom and basis handles",911, GEOM_ERR); - } - - ecce_print_module_exit("gradients","ok"); - - return true; -} \ No newline at end of file diff --git a/src/gradients/scf_gradient.c b/src/gradients/scf_gradient.c deleted file mode 100644 index 620f492..0000000 --- a/src/gradients/scf_gradient.c +++ /dev/null @@ -1,35 +0,0 @@ -#include - - -#include "../rtdb/rtdb.h" -#include "../util/errquit.h" - -bool mcscf_gradient(int rtdb) { - if (!mcscf(rtdb)) { - errquit("mcscf_gradient: mcscf energy failed", 0, CALC_ERR); - } - - util_print_push(); - util_print_rtdb_load(rtdb,"mcscf"); - if(!gradients(rtdb)) { - errquit("mcscf_gradient: gradients failed", 0, CALC_ERR); - } - util_print_pop(); - - return true; -} - -bool scf_gradient(int rtdb) { - - if (!scf(rtdb)) { - errquit("scf_gradient: scf energy failed", 0, CALC_ERR); - } - util_print_push(); - util_print_rtdb_load(rtdb, "scf"); - if (!gradients(rtdb)) { - errquit("scf_gradient: gradients failed", 0, CALC_ERR); - } - util_print_pop(); - - return true; -} \ No newline at end of file diff --git a/src/include/GNUmakefile b/src/include/GNUmakefile new file mode 100644 index 0000000..0548e7d --- /dev/null +++ b/src/include/GNUmakefile @@ -0,0 +1,20 @@ +# +# This directory is a central repository for all include +# files. The makefile in each subdirectory should contain +# a rule that keeps this directory up to date +# + +include ../config/makefile.h + +includes: + for dir in $(SUBDIRS); do \ + echo Making include_stamp in $(SRCDIR)/$$dir ; \ + (cd $(SRCDIR)/$$dir; $(MAKE) include_stamp) ; \ + done + +include_stamp: + echo Nothing to be done + +realclean clean: + echo Header files not removed + /bin/rm -f *~ \#*\# \ No newline at end of file diff --git a/src/inp/GNUmakefile b/src/inp/GNUmakefile new file mode 100644 index 0000000..17383c8 --- /dev/null +++ b/src/inp/GNUmakefile @@ -0,0 +1,13 @@ +# $Id: GNUmakefile,v 1.1.1.1 1994-03-29 06:44:37 d3g681 Exp $ + + OBJ = inp.o + LIBRARY = libinp.a + LIB_TARGETS = test.o test + HEADERS = inp.h + + +include ../config/makefile.h +include ../config/makelib.h + +test: test.o input.o + $(FC) $(FFLAGS) -o $@ $^ $(LIBS) diff --git a/src/inp/inp.c b/src/inp/inp.c new file mode 100644 index 0000000..9cb1eb7 --- /dev/null +++ b/src/inp/inp.c @@ -0,0 +1,630 @@ +#include +#include + +#include "inpP.h" + +int iread = 5; +int iwrite = 6; +int jrec = -1; +int jump = 0; +bool oswit = false; +int nerr = 999; +int nline = 0; +int noline = 0; +int ierrpos = -1; +char errmsg[2] = " "; +int input_line = 0; +char xblnk[2] = " "; +char xtab[2] = "\t"; +char xsplit[2] = ";"; +char xcomm[2] = "#"; +char xback[2] = "\\"; +char xquote[2] = "\""; + + +void inp_init(int ir, int iw) { + iread = ir; + iwrite = iw; + jrec = -1; + jump = 0; + oswit = false; + nerr = 999; + nline = 0; + noline = 0; + ierrpos = -1; + errmsg[0] = ' '; + input_line = 0; +} + +int inp_n_field() { + + // return no. of fields in the input line ... 0 = EOF + return jump; +} + +int inp_cur_field() { + + // return no. of fields processed so far (0,...,inp_n_field()) + return jrec; +} + +void inp_set_field(int ivalue) { + + // set field to be read next (ivalue=0,...,inp_n_field()) + if (ivalue < 0 || ivalue > inp_n_field()) { + errquit('inp_set_field: stupid field value',ivalue); + } + jrec = ivalue; + + ierrpos = -1; + strcpy(errmsg, " "); + +} + +bool inp_line(char *z) { + + /* + set the variable z to be as much of the current input line + that it can hold + */ + + bool ret_val; + if (jump > 0) { + strcpy(z, ia); + ret_val = true; + ierrpos = -1; + strcpy(errmsg, " "); + } else { + strcpy(errmsg, "no input line available"); + ierrpos = -1; + ret_val = false; + } + + return ret_val; +} + +bool ois_ws(char xtest) { + return strcmp(xtest, xblnk) == 0 || strcmp(xtest, xtab) == 0; +} + +bool inp_read() { +/* + this routine reads a data card and scans it for non - space fields + the number of fields is stored in jump, the starting point of a + field in istrt(i) and the number of characters in that field + in inumb(i). +*/ + int ncol[MAX_FIELD], lenja, i, iwidth, j, jwidth, k, mark, nbegin, nfini; + bool ios_ws, ret_val; + char tmp[MAX_WIDTH], xprev; + + nline++; + if (nline <= noline) { + goto L150; + } + + if (oswit) { + ierrpos = -1; + strcpy(errmsg, "unexpected end of data file"); + jump = 0; + jrec = 0; + return false; + } else { + ierrpos = -1; + strcpy(errmsg, " "); + } + + // read next physical input line + lenja = 0; +L100: + scanf("%s", ja + lenja); + input_line++; + lenja = strlen(ja); + + // Check for . * eof at beginning of line to indicate EOF + if (lenja == 1 && (ja[0] == '.' || ja[0] == '*')) { + goto L300; + } + if (lenja == 3 && strcmp(ja, "eof") == 0) { + goto L300; + } + + // handle blank lines and concatenation using backslash + if (lenja == 0) { + goto L100; + } else { + if (ja[lenja - 1] == xback) { + ja[lenja - 1] = xblnk; + goto L100; + } + } + jwidth = strlen(ja); + + // handle comments from # to eol ... allow for backslash quoting + xprev = xblnk; + for (i = 0; i < jwidth; i++) { + if (ja[i] == xcomm && xprev != xback) { + lenja = strlen(ja); + printf("\n comment :- %s", ja + i + 1); + memset(ja + i, xblnk, MAX_WIDTH - i); + break; + } else if (ja[i] == xcomm && xprev == xback) { + strcpy(tmp, ja); + memmove(ja + i - 1, tmp + i, MAX_WIDTH - i); + xprev = xblnk; + continue; + } + strcpy(xprev, ja[i]); + } + + /* + figure out where ; splits physical line into multiple logical lines + again handling quoted backslash + */ + k = jwidth; + mark = 0; + xprev = xblnk; + for (i = 0; i < jwidth; i++) { + if (ja[i] == xsplit && xprev != xback) { + mark = mark + 1; + ncol[mark] = i; + } else if (ja[i] == xsplit && xprev == xback) { + strcpy(tmp, ja); + memmove(ja + i - 1, tmp + i, MAX_WIDTH - i); + xprev = xblnk; + continue; + } + xprev = ja[i]; + } + + noline = 1; + if (mark == 0) { + nstart[noline] = 1; + nend[noline] = jwidth; + } else { + i = ncol[mark] + 1; + if (i <= jwidth) { + for (j = i; j < jwidth; j++) { + if (!ois_ws(ja[j])) { + goto L170; + } + } + } + k = ncol[mark] - 1; + mark = mark - 1; +L170: + noline = mark + 1; + nstart[1] = 1; + for (i = 1; i <= mark; i++) { + j = ncol[i]; + nend[i] = j - 1; + nstart[i + 1] = j + 1; + } + nend[noline] = k; + } + nline = 1; + + // Start processing next logical input line (put into ia(1:iwidth)) +L150: + jump = 0; + jrec = 0; + nbegin = nstart[nline]; + nfini = nend[nline]; + iwidth = nfini - nbegin + 1; + memset(ia, xblnk, MAX_WIDTH); + memcpy(ia, ja + nbegin - 1, iwidth); + /* + partition input line into strings inside double quotes or + white space separated fields + */ + i = 1; +L151: + for (j = i; j <= iwidth; j++) { + if (!ois_ws(ia[j])) { + goto L152; + } + } + goto L155; +L152: + i = j; + jump++; + istrt[jump] = i; + if (ia[i] == xquote) { + for (j = i + 1; j <= iwidth; j++) { + if (ia[j] == xquote && ia[j - 1] != xback) { + break; + } else if (ia[j] == xquote && ia[j - 1] == xback) { + strcpy(tmp, ia); + memmove(ia + j - 1, tmp + j, MAX_WIDTH - j); + continue; + } + } + ierrpos = j; + strcpy(errmsg, "no terminating quote for string"); + return false; + } else { + for (j = i + 1; j <= iwidth; j++) { + if (ois_ws(ia[j])) { + break; + } + } + j--; + } + + inumb[jump] = j - istrt[jump] + 1; + i = j + 1; + goto L151; +L155: + if (jump > 0) { + iwidth = istrt[jump] + inumb[jump] - 1; + } + return true; +L300: + oswit = true; + ierrpos = -1; + strcpy(errmsg, "unexpected end of data file"); + jump = 0; + jrec = 0; + return false; +} + +bool inp_eof() { + return oswit; +} + +void inp_errout() { + char xpt, xstp; + xpt = '*'; + xstp = '.'; + int length, i; +/* + If an error has occured print out the error message + and the position in the current input line +*/ + if (strcmp(errmsg, " ") != 0) { + length = strlen(errmsg); + printf("input error at line %d: %s\n", input_line, errmsg); + jrec = -1; + printf("%s\n", ia); + if (ierrpos > 0) { + for (i = 0; i < ierrpos; i++) { + tmp[i] = xstp; + } + tmp[ierrpos] = xpt; + printf("%s\n", tmp); + } + } +} + +void inp_outrec() { + // Write out the current input line + printf("%s\n", ia); +} + +#include +#include + +bool inp_a(char* a) { +/* + Return field as character string, minus any enclosing quotes + with an error if it does not fit +*/ + int i1, i2, length; + bool ret_val; + + ierrpos = -1; + strcpy(errmsg, " "); + + if (jrec >= jump) { + a = xblnk; + ierrpos = 0; + strcpy(errmsg, "at end of line looking for character string"); + return false; + } + + i1 = istrt[jrec+1]; + i2 = istrt[jrec+1] + inumb[jrec+1] - 1; + + if (ia[i1] == xquote && ia[i2] == xquote) { + i1 = i1 + 1; + length = inumb[jrec+1] - 2; + } else { + length = inumb[jrec+1]; + } + + if (strlen(a) < length) { + a = xblnk; + ierrpos = 0; + strcpy(errmsg, "inp_a: string is too large for argument"); + return false; + } else { + jrec = jrec + 1; + strncpy(a, ia + i1, length); + return true; + } +} +logical function inp_a_trunc(a) + implicit none + + character*1 xblnk, xquote + character*(*) a +c +c Return field as character string, minus any enclosing quotes +c quietly truncating if it does not fit +c + ierrpos = -1 + errmsg = ' ' + if(jrec .ge. jump) then + a = xblnk + inp_a_trunc = .false. + ierrpos = 0 + errmsg = 'at end of line looking for character string' + return + endif + i1 = istrt(jrec+1) + i2 = istrt(jrec+1)+inumb(jrec+1)-1 + if (ia(i1:i1).eq.xquote .and. ia(i2:i2).eq.xquote) then + i1 = i1+1 + length = inumb(jrec+1)-2 + else + length = inumb(jrec+1) + endif + jrec = jrec + 1 + a = ia(i1:i1+length-1) + inp_a_trunc = .true. + return +c + end +logical function inp_f (buf) + implicit none + + double precision ten, buf + character*1 xchar(15) + data xchar /'0','1','2','3','4','5','6','7','8','9' + 1 ,'+','-','.','e','d'/ + data ten/10.0d0/ +c + ierrpos = -1 + errmsg = ' ' + buf=0.0d0 + if (jrec.ge.jump) then + inp_f = .false. + errmsg = 'at end of line looking for floating point number' + ierrpos=-1 + return + endif + jrec=jrec+1 + i1=istrt(jrec) + i2=i1+inumb(jrec)-1 + ie2=i2 +c... sign + isign=1 + if (ia(i1:i1).eq.xchar(12))isign=-1 + if (ia(i1:i1).eq.xchar(12).or.ia(i1:i1).eq.xchar(11)) i1=i1+1 +c... exponent + do ie=i1,i2 + if (ia(ie:ie).eq.xchar(14) .or. ia(ie:ie).eq.xchar(15)) goto 20 + enddo + iexp=0 + go to 50 + 20 i2=ie-1 + iexp=1 + ie1=ie+1 + if (ia(ie1:ie1).eq.xchar(12))iexp=-1 + if (ia(ie1:ie1).eq.xchar(12).or.ia(ie1:ie1).eq.xchar(11)) + * ie1=ie1+1 + ibuff=0 + do i=ie1,ie2 + do j=1,10 + if (ia(i:i).eq.xchar(j)) go to 41 + enddo + goto 100 + 41 ibuff=ibuff*10+j-1 + enddo + iexp=iexp*ibuff +c.... the number itself + 50 orep=.false. + do i=i1,i2 + if(ia(i:i).ne.xchar(13)) then + do j=1,10 + if (ia(i:i).eq.xchar(j)) go to 70 + enddo + goto 100 + 70 buf=buf*ten+ dfloat(j-1) + else + if(orep)go to 100 + iexp=iexp+i-i2 + orep=.true. + endif + enddo + buf = buf * dfloat(isign) * ten**iexp + inp_f = .true. + return +c + 100 inp_f = .false. + jrec = jrec-1 ! Position to re-read the field + ierrpos = i + errmsg = 'illegal character reading floating point number' +c + end +logical function inp_i(jbuf) + implicit none + + character*1 xchar(12) + integer jbuf + data xchar /'0','1','2','3','4','5','6','7','8','9' + 1 ,'+','-'/ +c +c subroutine for reading integers from the array ia, +c starting at ia(istrt(jrec)) and going on for inumb(jrec)) +c elements. plus signs are ignored, the answer is accumulated +c in jbuf +c + ierrpos = -1 + errmsg = ' ' + jbuf = 0 + if(jrec.ge.jump) then + inp_i = .false. + ierrpos = -1 + errmsg = 'at end of line looking for integer' + return + endif + jrec = jrec + 1 + n = inumb(jrec) + ifact = 1 + ist=istrt(jrec) + nstrt = ist + n - 1 + do i = 1,n + xtemp = ia(nstrt:nstrt) + do j=1,12 + if(xchar(j).eq.xtemp)go to 130 + enddo + goto 120 +c + 130 if(j.ge.11) then + if(nstrt.ne.ist)go to 120 + if(j.ge.12)jbuf=-jbuf + go to 160 + endif + jbuf=jbuf+(j-1)*ifact + ifact = ifact * 10 + nstrt=nstrt-1 + enddo + 160 continue + inp_i = .true. + return +c + 120 ierrpos = nstrt + errmsg = 'illegal character when reading integer' + inp_i = .false. + jrec = jrec-1 + return +c + end +logical function inp_compare(ocase, a, b) + implicit none + logical ocase + character*(*) a, b + integer la, lb, i + character*1 atest, btest + integer inp_strlen + external inp_strlen +c + inp_compare = .false. + la = inp_strlen(a) + lb = inp_strlen(b) + if (la .gt. lb) then + return + else if (ocase) then + inp_compare = a .eq. b(1:la) + return + else + do i = 1, la + atest = a(i:i) + btest = b(i:i) + call inp_lcase(atest) + call inp_lcase(btest) + if (atest.ne.btest) return + enddo + inp_compare = .true. + return + endif +c + end +logical function inp_match(nrec, ocase, test, array, ind) + implicit none + integer nrec, ind + logical ocase, inp_compare + character*(*) test, array(*) + integer i, l, inp_strlen + external inp_compare, inp_strlen +c + l = inp_strlen(test) + inp_match = .false. + ind = -1 +c + do i=1,nrec + if (inp_compare(ocase, test(1:l), array(i))) then + if (inp_match) then + inp_match = .false. ! Ambiguity + ind = 0 + return + else + inp_match = .true. ! First match + ind = i + endif + endif + enddo +c + end +subroutine inp_prev_field() + implicit none + +c + call inp_set_field(max(0,inp_cur_field()-1)) +c + end +integer function inp_strlen(a) + implicit none + + character*(*) a + integer i + integer len + logical ois_ws + intrinsic len + ois_ws(xtest) = (xtest.eq.xblnk .or. xtest.eq.xtab) +c + do i = len(a),1,-1 + if (.not. ois_ws(a(i:i))) goto 10 + enddo +c + 10 inp_strlen = i +c + end +subroutine inp_lcase(string) + implicit none + character*(*) string + intrinsic ichar, len + integer i, length, uca, ucz, lca, shift, test +c + uca = ichar('A') ! MUST be uppercase A + ucz = ichar('Z') ! MUST be uppercase Z + lca = ichar('a') ! MUST be lowercase a + shift = lca - uca + if (shift .eq. 0) + $ call errquit('inp_lcase: check case of program source', 0) +c + length = len(string) + do i = 1, length + test = ichar(string(i:i)) + if (test.ge.uca .and. test.le.ucz) + $ string(i:i) = char(test+shift) + enddo +c + end +logical function inp_search(ocase, z) + implicit none + character*(*) z + logical ocase + character*256 tmp + integer length + integer inp_strlen + logical inp_read, inp_a, inp_compare + external inp_read, inp_a, inp_compare, inp_strlen +c + length = inp_strlen(z) +c + 10 if (inp_read()) then + if (inp_a(tmp)) then + if (inp_compare(ocase, z(1:length), tmp)) then + call inp_prev_field() + inp_search = .true. + return + endif + endif + goto 10 + endif +c + inp_search = .false. +c + end \ No newline at end of file diff --git a/src/inp/inp.doc b/src/inp/inp.doc new file mode 100644 index 0000000..0062062 --- /dev/null +++ b/src/inp/inp.doc @@ -0,0 +1,191 @@ + All routines are declared in the header file 'inp.h' + + + subroutine inp_init(ir, iw) + + Initialize free format input routines to take input from + fortran unit ir and send their output to fortran unit iw. + The input file is processed from the current location. + + inp_init() shuld be invoked each time the input file is + repositioned using other than inp_*() routines (e.g., rewind). + + + logical function inp_read() + + Read a line from the input and split it into white space (blank + or tab) separated fields. White space may be incorporated into a + field by enclosing it in quotes ("). The case of input is + preserved. Blank lines are ignored, and text from a pound or + hash symbol (#) to the end of the line is treated as a comment. + A backslash(\) at the end of a line (only white space may appear + after it) may be used to concatentate physical input lines into + one logical input line. A semicolon (;) may be used to split a + physical input line into multiple logical input lines. The + special meaning of hash (#), semicolon (;) and quotation (") + characters may be avoided only by prefacing them with a backslash + (this must be done even if the character is inside a quoted + character string). + + The no. of fields read is set to 0, there being a total of + inp_nfield() fields in the line. + + If a non-blank line is successfully parsed then .true. is returned. + + Otherwise an internal error message is set and .false. is returned. + + Possible errors include detection of EOF (inp_eof() may be used + to check for this condition) or failure to parse the line (e.g., + a character string without a terminating quote). + + EOF may be indicated by end of the physical input file, or by a + physical input line that begins with either asterisk (*), period + (.) or EOF (ignoring case), and has only trailing white space. + + There is a maximum input line width of 256 characters. + + + logical function inp_i(integer i) + + Attempt to read the next field as an integer. + Upon success return .true. and advance to the next field. + Otherwise return .false., save an internal error message and do + not change the current field. + + + logical function inp_f(double precision d) + + Attempt to read the next field as a floating point number. + Upon success return .true. and advance to the next field. + Otherwise return .false., save an internal error message and do + not change the current field. + + + logical function inp_a(character*(*) a) + + Attempt to read the next field as a character string. + Upon success return .true. and advance to the next field. + Otherwise return .false., save an internal error message and do + not change the current field. + + + logical function inp_a_trunc(character*(*) a) + + Attempt to read the next field as a character string, quietly + discarding any data that does not fit in the user provided buffer. + Upon success return .true. and advance to the next field. + Otherwise return .false., save an internal error message and do + not change the current field. + + logical function inp_line(character*(*) z) + character*(*) z + + Return in z as much of the entire input line as it will hold and + quietly discard any overflow. Upon success return .true., + otherwise save an internal error message and return .false. + + integer function inp_n_field() + + Returns the no. of fields in the current input line (1, ...). A + value of 0 implies either that EOF or some other error was + detected or inp_read() has not yet been called. + + integer function inp_cur_field() + + Returns the no. of fields in the input line that have been + processed so far (0, ...). Thus if inp_cur_field() returns 2, + then the next field read by inp_f() etc. will be field 3. + + subroutine inp_set_field(value) + integer value + + Sets the current field (as returned by inp_cur_field) to be + value. 0 <= value <= inp_n_field(). An out of range value + results in error termination. + + + subroutine inp_prev_field() + + A convenience routine that positions you to read the field (on + the current input line) that was last read. It is simply + implemented as + + call inp_set_field(max(0,inp_cur_field()-1)) + + At the beginning of the line this is a null operation. + + + logical function inp_compare(ocase, a, b) + logical ocase + character*(*) a, b + + Return .true. iff all the characters in A match the first + len(A) characters of B. If ocase is .true. then comparisons are + case sensitive, otherwise comparisons ignore case. + + + logical function inp_match(nrec, ocase, test, array, ind) + integer nrec + logical ocase + character*(*) test + character*(*) array(nrec) + integer ind + + Let L be the length of the character string test ignoring + trailing blanks. Attempt to find a unique match of test(1:L) + against elements of array(*). If ocase is .true. then + comparisons are case sensitive, otherwise comparisons ignore + case. + + If a unique match is made return the index of the element in ind + and return .true. + + If the match is ambiguous set ind to 0, and return .false. + + If no match is found set ind to -1 and return .false. + + + logical function inp_search(ocase, z) + character*(*) z + logical ocase + + Position the input file at the next logical input line which has + a first input field that matches the leading non-blank characters + in z. If ocase is .true. then matches are case sensitive. + + If such a line is found then return .true., and reset the current + input field to 0 (i.e., as if inp_read() had just been called). + + If no such line is found return .false.. The file will be either + at EOF or at a line which was not successfully parsed. EOF may + be detected by inp_eof(). + + + logical function inp_eof() + + Return .true. if EOF has been detected, .false. otherwise. + + + subroutine inp_lcase(z) + character*(*) z + + Lowercase the character string z + + + integer function inp_strlen(z) + character*(*) z + + Return the index of the last non-blank character in z, 0 being + returned for a fully blank string. + + + subroutine inp_errout() + + If there is an internal error message, print out its value, + the current line number and its contents. If appropriate + indicate the problematic position in the current input line. + + + subroutine inp_outrec() + + Print out the current input line. \ No newline at end of file diff --git a/src/inp/inp.h b/src/inp/inp.h new file mode 100644 index 0000000..ec1f638 --- /dev/null +++ b/src/inp/inp.h @@ -0,0 +1,19 @@ +#ifndef _INP_H +#define _INP_H +#include + + bool inp_i(int); + bool inp_f(double); + bool inp_a(char *); + bool inp_read(); + bool inp_line(char *); + bool inp_match(int, bool, char *, char *[], int); + bool inp_search(bool, char*); + bool inp_compare(bool, char *, char *); + bool inp_eof(); + bool inp_a_trunc(char *); + + int inp_n_field(); + int inp_cur_field(); + +#endif \ No newline at end of file diff --git a/src/inp/inpP.h b/src/inp/inpP.h new file mode 100644 index 0000000..f1d8a52 --- /dev/null +++ b/src/inp/inpP.h @@ -0,0 +1,34 @@ +#ifndef _INPP_H +#define _INPP_H + +// Private header file for free format input routines + +#include + + #define MAX_WIDTH 256 // Maximum no. of characters in an input line + #define MAX_FIELD MAX_WIDTH/2 + 1 // Maximum no. of fields in an input line + char ja[256], ia[256]; // Input buffers ... MUST match max_width + char tmp[256]; // Same size work space + char errmsg[80]; // Error message + char xcomm; // Comment character + char xsplit; // Character to split physical input lines + char xback; // Backslash for concatenation and quoting + char xquote; // Quotation marks for strings + char xblnk; // Space + char xtab; // Tab + + int jrec; // No. of current field + int jump; // No. of fields in current line + int istrt[MAX_FIELD]; // Start of fields + int inumb[MAX_FIELD]; // Length of fields + int nstart[MAX_FIELD]; // Start of fields + int nend[MAX_FIELD]; // End of fields + int iwidth; // Length of current logical input line + int nline; // Current logical line inside physical line + int noline; // No. of logical lines inside physical line + int input_line; // No. of current physical input line + int nerr; // ???? + bool oswit; // True if EOF has beeen detected + int ierrpos; // Input char position where error was detected + +#endif // _INPP_H diff --git a/src/inp/test.c b/src/inp/test.c new file mode 100644 index 0000000..cc2020c --- /dev/null +++ b/src/inp/test.c @@ -0,0 +1,36 @@ +#include + +#include "inp.h" + +void test() { + char aval[30]; + int i, ival, line; + double dval; + + line = 0; + inp_init(5, 6); + + while (inp_read()) { + line = line + 1; + inp_outrec(); + for (i = 1; i <= inp_n_field(); i++) { + if (inp_i(&ival)) { + printf("line=%d, field=%d, integer=%d\n", line, i, ival); + } else if (inp_f(&dval)) { + printf("line=%d, field=%d, double=%.2lf\n", line, i, dval); + } else if (inp_a(aval)) { + printf("line=%d, field=%d, string=%s\n", line, i, aval); + } else { + printf("line=%d, field=%d, error!\n", line, i); + inp_errout(); + } + } + } + + if (inp_eof()) { + printf("EOF detected at line %d\n", line); + } else { + printf("input failed at line %d\n", line); + } + inp_errout(); +} diff --git a/src/input/GNUmakefile b/src/input/GNUmakefile new file mode 100644 index 0000000..a67d17a --- /dev/null +++ b/src/input/GNUmakefile @@ -0,0 +1,8 @@ + + OBJ = input_parse.o input_mem_size.o memory_input.o input_set.o \ + input_start_opt.o input_title.o + LIBRARY = libinput.a + +include ../config/makefile.h +include ../config/makelib.h + diff --git a/src/input/design b/src/input/design new file mode 100644 index 0000000..ac7c3f7 --- /dev/null +++ b/src/input/design @@ -0,0 +1,18 @@ + + + separate routine input_mem_size() scans input for memory directive + + separate routine input_rtdb_name() scans input to infer the rtdb name + + top level recognizes simple directives and module names only + + inp_read() + while (input available) + + read name + + match name against known directives and call appropriate + modules to handle the input + + + diff --git a/src/input/input.format b/src/input/input.format new file mode 100644 index 0000000..f037a2b --- /dev/null +++ b/src/input/input.format @@ -0,0 +1,179 @@ + +1) All input is free format and is lower cased on input except for + file names and titles. + +2) Directive structure + +3) Most directives can appear in any order + +4) Sensible defaults + full error checking +--------------------- + + +--------------------------------------------------------------------- +Directives +---------- + + Syntax for definition of the directives + + () used to group entries (not actually present in the input) + || separate exclusive formats + [] enclose optional entries with a default value + <> enclose a type and a name of a value to be specified + A string is just a sequence of characters, enclosed in + quotes if there is white space + \ is used to concatenate lines + + The order of keyed optional entries should not matter + unless noted otherwise. + +--------------------------------------------------------------------- +The input must commence with either a START or a RESTART directive +which have the same syntax + +(RESTART || START) \ + [[PREFIX] = (-'.db' || 'calc')] \ + [DATABASE = .db] + + These directives determine if this is a restart or startup calculation + and provide definition of and + In a startup calculation any existing data base is destroyed. + + By default all filenames will be created by appending to a common + file prefix, which could include a path adjustment. This defaults + to either the data base name, stripped of a trailing '.db', or + failing that 'calc'. + + The data base path can be specified, or defaulted using the + file prefix. + + E.g. + + start + + Startup using all defaults ( = 'calc') and + = 'calc.db' + + restart water + + Restart calculation with = 'water' and + = 'water.db' + + restart prefix water + + Same as previous example + + restart /tmp/rjh/ch2 database /tmp/rjh/ch2small.db + + Restart calculation with = '/tmp/rjh/ch2' and + = '/tmp/rjh/ch2/ch2small.db' + + start database /disk2/mgo.db + + Startup calculation with = '/disk2/mgo' and + = '/disk2/mgo.db' + + start database /disk2/mgo_dumpfile + + Startup calculation with = 'calc' and + = '/disk2/mgo_dumpfile' + +--------------------------------------------------------------------- + +TITLE + + Enters the string into the data base entry 'title' + +--------------------------------------------------------------------- + +GEOMETRY [ = 'geometry'] [[UNITS] = 'au'] + + read until encounter END + + +END + + Enters atomic cartesian coordinates in either atomic units (units + = 'au') or angstroms (units = 'angstroms'). + + Geometries may be optionally named, however, the default name of + 'geometry' must usually be present for a calculation to proceed. + + The atomic tag serves to match against tags provided for basis + function centers. Also, the first 1 or 2 characters of the atomic + tag may interpreted to identify the element. + + e.g. + + geometry 'water at 90 degrees' angs + o 8 0.0 0.0 0.0 + h 1 1.0 0.0 0.0 + h 1 0.0 1.0 0.0 + end +--------------------------------------------------------------------- + +BASIS [ = 'mo basis set'>] LIBRARY + Read until END encountered + + LIBRARY + + or + + + read until next or END encountered + + +END + + If the basis directive is not provided in a startup calculation + then a default of 3-21g is adopted. + + Basis sets may also be named, with the default name of 'mo basis set' + being that required by modules that compute MOs. + + Many standard basis sets are available in a library. These may be + used for the whole molecule or just for individual atoms. + Basis functions defined within the basis set directive add to those + adopted on the directive line. + + e.g. + + basis library ccpvdz + + Just use the standard cpvdz basis set + + basis + h s + 0.01 100. + 0.8 7. + h p + 1.0 1.0 + end + + Defines a rather stupid basis set for the atomic center with tag h. + + basis library 3-21g + o d + 1.0 0.001 + si library "somebody's standard diffuse polarization functions" + end + + Adopts a 3-1g basis set which is augmented with a d function + on centers with tag o and a standard set of functions on centers + with tag si. + +--------------------------------------------------------------------- + +RHF + + + + +--------------------------------------------------------------------- + +The CALCULATION directive will eventually control what calculations +are performed and in what order, with high level control of input +and output to each module. Right now, since there is only RHF +energy, it does very little ... in fact it is not even implemented. + +--------------------------------------------------------------------- diff --git a/src/nwchem.c b/src/nwchem.c deleted file mode 100644 index 26409c1..0000000 --- a/src/nwchem.c +++ /dev/null @@ -1,550 +0,0 @@ -#include -#include -#include "errquit.h" -#include "rtdb.h" -#ifdef USE_TCGMSG - #include "tcgmsg.h" -#else - int NODEID; - extern NODEID; -#endif -#include "pstat.h" -#include "util.h" -#include "inp.h" -#include "bgj_common.h" -#include "stdio.h" - int RTDB; - int STACK; - int HEAP; - int GLOBAL; - bool STATUS; - bool OVERIFY, OHARDFAIL; -#ifdef CRAY_T3D - int oldact, fsigctl; -#endif -#ifdef PSCALE - int IO_CODE; -#else - int32_t IO_CODE; -#endif - -/* - $Id$ - - ===================================================================================================== - \mainpage Northwest Computational Chemistry Package (NWChem) 7.0.2 - - NWChem is an open-source computational chemistry package distributed under the terms of - the Educational Community License (ECL) 2.0 - - This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, - a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under - Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy - Office of Biological and Environmental Research, Office of Basic Energy Science, and the Office of - Advanced Scientific Computing. - - Licensed under the Educational Community License, Version 2.0 (the "License"); you may - not use this file except in compliance with the License. You may obtain a copy of the - License at https://opensource.org/licenses/ECL-2.0. - - Unless required by applicable law or agreed to in writing, software distributed under the - License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, - either express or implied. See the License for the specific language governing - permissions and limitations under the License. - - Further information, including user documentation and forums, may be found at - http://www.nwchem-sw.org/. Alternatively, - the paper - - * M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. Van Dam, - D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong (2010)
- "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
- Computer Physics Communications, 181, 1477–1489, DOI: 10.1016/j.cpc.2010.04.018 - - provides details on the codes capabilities. - - Copyright (c) 1994-2020 Pacific Northwest National Laboratory, Battelle Memorial Institute - - Environmental Molecular Sciences Laboratory (EMSL)
- Pacific Northwest National Laboratory
- Richland, WA 99352 - - ===================================================================================================== -*/ - -int main(int argc, char *argv[]) { - char input_filename[nw_max_path_len], rtdb_name[nw_max_path_len]; - double total_wall, total_cpu; - #ifdef USE_OFFLOAD - int ppnout; - bool offload_enabled; - extern offload_enabled; - int offload_device; - extern offload_device; - #endif - - bool ostartup, ocontinue, orestart; - bool input_parse; - extern input_parse; - #if defined(USE_OPENMP) - int omp_get_max_threads; - extern omp_get_max_threads; - #endif - - // Create parallel processes and initialize IPC layer - - pbeginf(); - - // MXINIT is needed by PeIGS and PFFT to initialize - // the communication fabric they use. - - mxinit(); - - // Initialize timers so they are relative to job start - - total_wall = -util_wallsec(); - total_cpu = -util_cpusec(); - - // Only process 0 opens the input file - // (note that ga_nodeid() does not work yet!) - - if (nodeid() == 0){ - - // Get the name of the input file from the command line - - get_input_filename(input_filename); - - try { - FILE * LuIn = fopen(input_filename,'r'); - } - catch { - errquit('nwchem: failed to open the input file', 0, INPUT_ERR); - } - } - else{ - #if !(defined(KSR) || defined(IBM) || defined(FUJITSU_SOLARIS) ||defined(FUJITSU_VPP) ||defined(FUJITSU_VPP64)) - fclose(LuIn); - #endif - } - - // Look for memory directive in the input ... must eventually - // open the rtdb first so that can get memory directive out of that - // if it is not in the input - - // The user input model has well-defined categories of memory, - // each of which has a specific size. How we use these limits - // depends on the platform we are running on. - - input_mem_size(stack, heap, global, overify, ohardfail); - - // Initialize local memory allocator & global array tools - - ga_initialize_ltd(ma_sizeof(mt_dbl,global,mt_byte)); - // this must happen after GA and before MA - util_setup_gpu_affinity(); - if ( ga_uses_ma() ) { - if (!ma_init(mt_dbl, stack, heap+global)){ - errquit('nwchem.F: ma_init failed (ga_uses_ma=T)',911, MA_ERR); - } - } else{ - if (!ma_init(mt_dbl,stack,heap)) { - errquit('nwchem.F: ma_init failed (ga_uses_ma=F)',911, MA_ERR); - } - } - /* - Touch OpenMP here so that any runtime initialization happens up-front. - This ensures that any printout that the OpenMP runtime generates, - such as affinity information, appears at the top of the output file. - Otherwise, it might not appear until e.g. the CCSD module, at which - point it will pollute the output file in an undesirable way. - - Do not move this in front of GA/MPI/TCGMSG initialization, since the - OpenMP runtime may inherit affinity information from MPI that is only - determined during MPI initialization. - - Format definition is outside of preprocessor protection to ensure the - label is not accidentally reused, since that will not be caught by - testing that does not enable OpenMP. - */ - - g99 format(2x, 'NWChem w/ OpenMP: Maximum threads = ',i4); - #if defined(USE_OPENMP){ - #pragma omp parallel - #pragma omp master - { - if (ga_nodeid() == 0){ - write(luout,g99); - omp_get_max_threads(); - } - } - #endif - // set no. threads for threaded BLAS to 1 - util_blas_set_num_threads(1); - - rtdb_init() - - // More for amusement then efficiency force all MA allocated entities - // to be aligned at the beginning of a 128 byte cache line - - // if (!ma_set_numalign(7)){ - // errquit('nwchem.cpp: ma_set_numalign failed',911, MA_ERR); - // } - // aligned to 64byte record - if (!ma_set_numalign(6)){ - errquit('nwchem.cpp: ma_set_numalign failed', 911, MA_ERR); - } - - /* - old:------------------------------------------------------- START --------- - old:C GA allocations come out of MA space, so lump them together - old:C and let MA impose the limits on GA sizes instead of actually - old:C using the global limit. - old:C - old: if ( ga_uses_ma() ) then - old: if (.not. ma_init(mt_dbl, stack, heap+global)) - old: $ call errquit('nwchem: ma_init failed', -1) - old: call ga_initialize - old:C - old:C GA allocations are separate from MA, so the separate limit - old:C must be enforced. Note GA only understands bytes. - old:C - old: else - old: if (.not. ma_init(mt_dbl, stack, heap)) - old: $ call errquit('nwchem: ma_init failed', -1) - old: call ga_initialize_ltd(ma_sizeof(mt_dbl, global, mt_byte) ) - old: endif - old:------------------------------------------------------- END ----------- - */ - //*** call nxtval_ga_initialize() - - // Trap SIGFPE after GA to override handler - - //*** call ieeetrap() - #if defined(LINUXALPHA) - dec_fpe(); // To avoid underflow problems on Alpha in Texas - #endif - #ifdef CRAY_T3D - // This as a temporary fix for SIGFPE in Texas that does not seem - // to affect the final results - oldact = fsigctl('IGNORE','SIGFPE',0); - #endif - #ifdef LINUX - // uncommenting this line turns on sigfpe trapping under linux - // linux_trapfpe(); - #endif - #ifdef MACX - // uncommenting this line turns on sigfpe trapping under Mac OSX - // macx_trapfpe(); - #endif - // Hard fail is good for development but means that we cannot - // respond to allocation problems. Disable by default. - status = ma_set_auto_verify(overify); - status = ma_set_hard_fail(ohardfail); - status = ma_set_error_print(ohardfail); - - // Initialize pstat - - if (!pstat_init(20,1,' ')){ - errquit('nwchem: pstat_init failed', 0, UNKNOWN_ERR); - } - - input_file_info(input_filename, rtdb_name, ostartup, ocontinue); - - // Now are ready to summarize the environment - - nwchem_banner(input_filename, rtdb_name, ostartup, ocontinue); - - // Actually open the database and store the file prefix - - // Note that only process 0 has the database name ... that is OK. - - if (ostartup){ - if (!rtdb_open(rtdb_name, 'empty', rtdb)){ - errquit('start: rtdb_open empty failed', 0, RTDB_ERR); - } - } else{ - if (!rtdb_open(rtdb_name, 'old', rtdb)){ - errquit('start: rtdb_open old failed', 0, RTDB_ERR); - } - } - - - // initialize nxtask - nxtask_init(rtdb); - - //!! BGJ - bgj_rtdb = rtdb; - //!! BGJ - - - if (ostartup || ocontinue){ - orestart = false; - } else{ - orestart = true; - } - - util_set_rtdb_state(rtdb, ostartup, ocontinue, orestart); - util_file_info_rtdb(rtdb); // Save file info for restart - movecs_ecce_print_on(); - geom_hnd_parallel(true) - perfm_start(); - - #ifdef USE_OFFLOAD - util_getppn(ppnout); - if (ppnout == 0){ - errquit('util_getppn failed',0,UERR); - } - if (ga_nodeid() == 0){ - write(luout,*) ga_nodeid(), ' ppn ', ppnout; - } - if (offload_enabled()){ - if (ga_nodeid() < ppnout){ - write(luout, '(I8,A,I2)') ga_nodeid(), ' offload enabled, GPU: ', - offload_device(); - } - } - ga_sync() - #endif - - if (orestart || ocontinue){ - nw_print_restart_info(rtdb); - } - - // if continue then go right to task stored on rtdb do not further parse - // input. if input is required then user should have used restart - - if (ocontinue){ - task(rtdb); - } - - // Parse input data, shove into database and execute tasks - - g10 if (input_parse(rtdb)){ // while(tasks to do) - util_print_rtdb_load(rtdb, ' '); // High level print - if (util_print('tcgmsg', print_never)){ - setdbg(1); - } else{ - setdbg(0); - } - #ifdef CATAMOUNT - util_allocga(); - #endif - - task(rtdb); - goto g10; // end while - } - - // Close the RTDB - - util_print_rtdb_load(rtdb, ' '); // High level print - if (util_print('rtdbvalues', print_debug)){ - if (!rtdb_print(rtdb,true)){ - errquit('control: rtdb_print failed', 0, RTDB_ERR); - } - } else if (util_print('rtdb', print_high)){ - if (! rtdb_print(rtdb, false)){ - errquit('control: rtdb_print failed', 0, RTDB_ERR); - } - } - - if (!rtdb_close(rtdb, 'keep')){ - errquit('nwchem: rtdb_close failed', rtdb, RTDB_ERR); - } - - if (util_print('rtdb', print_high) || util_print('rtdbvalues', print_high)){ - rtdb_print_usage(); // Called after closing so memory leaks apparent - } - - // Tidy up pstat - - if (!pstat_terminate()){ - errquit('nwchem: pstat_terminate failed', 0, UNKNOWN_ERR); - } - - //** nxtval_ga_terminate() - - // Print memory and other info - - ga_sync(); - if (ga_nodeid == 0){ - if (util_print('ga summary', print_default)){ - ga_summarize(0); - } - if (util_print('ga stats', print_default)){ - ga_print_stats(); - write(LuOut,*); - } - - } - - - - - - - - - - - - - - - - - - - - - - - - - - return 0; -} - - -/* -void nwchem_head_info(char* argv[]) { - - int ierr, num_procs, nodeid; - - ierr = MPI_Init(&argc, &argv); - - ierr = MPI_Comm_rank(MPI_COMM_WORLD, &nodeid); - ierr = MPI_Comm_size(MPI_COMM_WORLD, &num_procs); - - ierr = MPI_Finalize(); - - - - FILE *fptr; - time_t timer; - struct tm* tm_info; - - char compiled[] = __TIMESTAMP__; - char nwchem_rev[] = VERSION; - char branch[] = NWCHEM_BRANCH; - char *raw_srcdir = realpath(argv[0], NULL); - - char c, hostname[80], executable[nw_max_path_len], date[26], input_filename[nw_max_path_len]; - char ga_rev[nw_max_path_len], srcdir[nw_max_path_len], thing[32][nw_max_path_len], *ptr; - char rtdb_name[nw_max_path_len], file_prefix[nw_max_path_len], folder_prefix[nw_max_path_len]; - char cstart[10]; - int host_return, i, depth, nproc; - - strncpy(input_filename, argv[1], nw_max_path_len-1); - - printf(" argument 1 = %s\n\n", input_filename); - // printf("%.*s", 30, "================="); - //printf("%0*d\n", 20, 0); - printf("\n\n=============================="); - printf(" echo of input deck "); - printf("==============================\n"); - - // Open file - fptr = fopen(input_filename, "r"); - if (fptr == NULL) - { - printf("Cannot open file \n"); - exit(0); - } - - // Read contents from file - c = fgetc(fptr); - while (c != EOF) - { - printf("%c", c); - c = fgetc(fptr); - } - - // Close file - fclose(fptr); - - printf("\n=========================================="); - printf("======================================\n\n\n\n\n\n\n"); - - // Printing hostname - host_return = gethostname(hostname, sizeof(hostname)); - if (host_return == -1) errquit("nwchem: failed to get hostname", 0, 10); - - // Printing program - strncpy(executable, argv[0], nw_max_path_len-1); - - // Printing current date - timer = time(NULL); - tm_info = localtime(&timer); - strftime(date, 30, "%a %b %d %H:%M:%S %Y", tm_info); - - // Reformatting compilation date - ptr = compiled; - while (*ptr) { - if (*ptr == ' ') - *ptr = '_'; - ptr++; - } - - // Getting top-level source folder - depth = 0; - ptr = strtok(raw_srcdir, "/"); - while (ptr != NULL) { - strcpy(thing[depth], ptr); - ptr = strtok(NULL, "/"); - depth++; - } - - depth -= 3; - i = 0; - srcdir[0] = '\0'; - while (i < depth) { - strcat(srcdir, "/"); - strcat(srcdir, thing[i+1]); - i++; - } - - // Getting release info (OLD) -/*#ifdef RELEASE - #define NWCHEM_BRANCH "7.0.2" -#else - #define NWCHEM_BRANCH "Development" -#endif/* - - // Printing GA info - strncpy(ga_rev, "5.7.2", 79); - - snprintf(file_prefix, 79, "%s.", "eu_hdehp_cmpx"); - - strncpy(folder_prefix, "./perm", nw_max_path_len-2); - snprintf(rtdb_name, nw_max_path_len, "%s/%sdb", folder_prefix, file_prefix); - - strncpy(cstart, "startup", 9); - -#if defined(MPI) - MPI_Comm_size(MPI_COMM_WORLD, &nproc); -#elif defined(_OPENMP) - nproc = omp_get_num_threads(); -#else - nproc = 1; -#endif - - printf(" Job information\n"); - printf(" ---------------\n"); - printf(" hostname = %s\n", hostname); - printf(" program = %s\n", executable); - printf(" date = %s\n\n", date); - - printf(" compiled = %s\n", compiled); - printf(" source = %s\n", srcdir); - printf(" nwchem branch = %s\n", branch); - printf(" nwchem revision = %s\n", nwchem_rev); - printf(" ga revision = %s\n", ga_rev); - printf(" use scalapack = %s\n", util_scalapack_info() ? "T" : "F"); - printf(" input = %s\n", input_filename); - printf(" prefix = %s\n", file_prefix); - printf(" data base = %s\n", rtdb_name); - printf(" status = %s\n", cstart); - printf(" nproc = %8d\n", nproc); - printf(" time left = %6ds\n", util_batch_job_time_remaining()); -*/ - diff --git a/src/rtdb/GNUmakefile b/src/rtdb/GNUmakefile new file mode 100644 index 0000000..084eacd --- /dev/null +++ b/src/rtdb/GNUmakefile @@ -0,0 +1,47 @@ +# $Id: GNUmakefile,v 1.1.1.1 1994-03-29 06:44:27 d3g681 Exp $ + +include ../config/makefile.h + + OBJ = rtdb_f2c.o rtdb.o rtdb_par.o rtdb_par_f2c.o \ + context.o context_f2c.o + LIBRARY = librtdb.a + + HEADERS = context.h rtdb.h rtdb.h context.h + + LIB_TARGETS = test test.o rtdbtest rtdbtest.o interact context davetest \ + context.o davetest.o interact.o rtdb_par_f2c.o \ + cntx.o cntx + + LIB_INCLUDES = -I../db + + TEST_LIBS = $(LIBRARY) $(LIBS) + +include ../config/makelib.h + +davetest: davetest.o $(LIBRARY) + $(FC) $(FFLAGS) -o $@ davetest.o librtdb.a ../db/libdb.a ../util/libutil.a ../ma/libma.a + +rtdb_par_f2c.c: rtdb_f2c.c + sed 's/rtdb_/rtdb_par_/g' rtdb_f2c.c > rtdb_par_f2c.c + +cntx: cntx.o $(LIBRARY) + $(FC) $(FFLAGS) -o $@ cntx.o $(LIBS) + +interact: interact.o $(LIBRARY) + $(CC) $(CFLAGS) -o $@ interact.o $(TEST_LIBS) + +test: test.o $(LIBRARY) + $(FC) $(FFLAGS) -o $@ test.o $(TEST_LIBS) + +rtdbtest: rtdbtest.o $(LIBRARY) + $(CC) $(CFLAGS) -o $@ rtdbtest.o $(TEST_LIBS) + +rtdbpartest: rtdb_par_test.o $(LIBRARY) + $(CC) $(CFLAGS) -o $@ rtdb_par_test.o $(TEST_LIBS) + +rtdb.o rtdbf2c.o rtdbtest.o: misc.h +rtdb.o rtdbf2c.o rtdbtest.o: rtdb.h +test.o: rtdb.h + +context: context.o $(LIBRARY) + $(CC) $(CFLAGS) -o $@ context.o $(TEST_LIBS) diff --git a/src/rtdb/Makefile b/src/rtdb/Makefile deleted file mode 100644 index 64a2a4b..0000000 --- a/src/rtdb/Makefile +++ /dev/null @@ -1,39 +0,0 @@ - -LIBRARY = libnwcutil.a -LIBRARIES += $(LIBRARY) - -OBJ_OPTIMIZE += rtdb.o rtdb_seq.o context.o - -HEADERS = context.h rtdb.h rtdb.cray.h - -LIB_TARGETS = test test.o rtdbtest rtdbtest.o interact context davetest \ - context.o davetest.o interact.o rtdb_par_f2c.o \ - cntx.o cntx testgr.o testgr - -TEST_LIBS = $(LIBRARY) $(LIBS) - -$(LIBRARY): $(LIB_TARGETS) - -davetest: davetest.o $(LIBRARY_PATH) - $(CC) $(CFLAGS) $(LDFLAGS) -o $@ davetest.o $(LIBS) - -cntx: cntx.o $(LIBRARY_PATH) - $(CC) $(CFLAGS) $(LDFLAGS) -o $@ $^ $(LIBS) - -interact: interact.o $(LIBRARY_PATH) - $(CC) $(CFLAGS) $(LDFLAGS) -o $@ interact.o $(LIBRARY_PATH) -lglobal -ltcgmsg -lm - -test: test.o $(LIBRARY_PATH) - $(CC) $(CFLAGS) $(LDFLAGS) -o $@ $^ $(LIBS) - -testgr: testgr.o $(LIBRARY_PATH) - $(CC) $(CFLAGS) $(LDFLAGS) -o $@ $^ $(LIBS) - -rtdbtest: rtdbtest.o $(LIBRARY_PATH) - $(CC) $(CFLAGS) $(LDFLAGS) -o $@ $^ -lm $(LIBS) - -rtdbpartest: rtdb_par_test.o $(LIBRARY) - $(CC) $(CFLAGS) -o $@ rtdb_par_test.o $(TEST_LIBS) - -context: context.o $(LIBRARY) - $(CC) $(CFLAGS) -o $@ context.o $(TEST_LIBS) \ No newline at end of file diff --git a/src/rtdb/context.c b/src/rtdb/context.c deleted file mode 100644 index 157b5d9..0000000 --- a/src/rtdb/context.c +++ /dev/null @@ -1,210 +0,0 @@ -/*$Id$*/ -#include -#include -#include -#include "rtdb.h" -#include "macdecls.h" -#include "misc.h" - -#define MAX_CLEN 4096 -static char context[MAX_CLEN]; - -int context_set(const char *string) -{ - if (strlen(string) < sizeof(context)) { - (void) strcpy(context, string); - return 1; - } - else { - fprintf(stderr, "context_set: string too long? %s\n", string); - fflush(stderr); - return 0; - } -} - -char *context_get(void) -{ - return strdup(context); -} - -int context_rtdb_store(int rtdb) -{ - return rtdb_put(rtdb, "Context", MT_CHAR, strlen(context)+1, context); -} - -int context_rtdb_load(int rtdb) -{ - return rtdb_get(rtdb, "Context", MT_CHAR, sizeof(context), context); -} - -int context_push(const char *string) -{ - int clen = strlen(context); - int slen = strlen(string); - - if (slen+clen+2 >= sizeof(context)) { - fprintf(stderr, "context_push: static dimension of context too small\n"); - fprintf(stderr, "context_push: current = %s\n", context); - fprintf(stderr, "context_push: pushing = %s\n", string); - return 0; - } - else { - (void) strcpy(context+clen, string); - (void) strcpy(context+clen+slen, ":"); - return 1; - } -} - -int context_pop(const char *string) -{ - int clen = strlen(context); - int slen = strlen(string); - - if (clen) - clen--; /* Trailing colon */ - - if (slen <= clen && strncmp(context+clen-slen, string, slen) == 0) { - context[clen-slen] = 0; - return 1; - } - else { - fprintf(stderr, "context_pop: current = %s\n", context); - fprintf(stderr, "context_pop: popping = %s\n", string); - return 0; - } -} - -int context_rtdb_match(int rtdb, const char *name, int reslen, - char *result) -{ - char buf[MAX_CLEN]; - int blen = strlen(context); - - if (blen+strlen(name)+1 > sizeof(buf)) { - fprintf(stderr, "context_rtdb_match: buffer size exceeded\n"); - fprintf(stderr, "context_rtdb_match: current = %s\n", context); - fprintf(stderr, "context_rtdb_match: pushing = %s\n", name); - return 0; - } - - strcpy(buf, context); - - while (1) { - int ma_type, nelem; - char date[26]; - - /* Append name to current context */ - - (void) strcpy(buf+blen, name); - - if (rtdb_get_info(rtdb, buf, &ma_type, &nelem, date)) { - if (ma_type == MT_CHAR) { - if (!rtdb_get(rtdb, buf, ma_type, reslen, result)) { - fprintf(stderr, "context_rtdb_match: rtdb_get failed?\n"); - return 0; - } - reslen = strlen(result); - if (result[reslen-1] == '\n') /* Fortran cput appends an unwanted CR */ - result[reslen-1] = 0; - return 1; - } - else { - fprintf(stderr, "context_rtdb_match: found %s but is wrong type\n", - name); - return 0; - } - } - else { - - /* Did not find entry ... pop the context stack */ - - if (!blen) - return 0; /* Stack is alredy empty */ - - blen--; - while (--blen > 0) - if (buf[blen] == ':') - break; - } - } - - return 1; /* Never executed */ -} - - - -int context_prefix(const char *name, char *result, int result_len) -{ - if ((strlen(name)+strlen(context)+1) > result_len) { - fprintf(stderr, "constant_prefix: result too short\n"); - return 0; - } - strcpy(result,context); - strcpy(result+strlen(context),name); - - return 1; -} - -/* -static void context_print() -{ - printf("context = -%s-\n", context); -} -int main() -{ - int rtdb; - char *cntx; - - (void) MA_initialize(MT_CHAR, -1, -1); - - if (!rtdb_open("test.db", "unknown", &rtdb)) - error("testcontext: open failed on %s\n", "test.db"); - - context_print(); - if (!context_push("optimize")) - error("context push failed %d\n", 0); - context_print(); - if (!context_push("scf")) - error("context push failed %d\n", 0); - context_print(); - if (!context_push("rhf")) - error("context push failed %d\n", 0); - context_print(); - if (!context_push("pcg")) - error("context push failed %d\n", 0); - context_print(); - - (void) context_store(rtdb); - - (void) context_set(""); - - (void) context_print(); - - if (!context_load(rtdb)) - error("context_load: failed %d\n", 0); - - (void) context_print(); - - cntx = context_get(); - printf("context from get = %s\n", cntx); - - if (context_pop("scf")) - error("context pop succeeded %d\n", 0); - if (!context_pop("pcg")) - error("context pop failed %d\n", 0); - context_print(); - if (!context_pop("rhf")) - error("context pop failed %d\n", 0); - context_print(); - if (!context_pop("scf")) - error("context pop failed %d\n", 0); - context_print(); - if (!context_pop("optimize")) - error("context pop failed %d\n", 0); - context_print(); - - (void) rtdb_close(rtdb, "delete"); - - return 0; -} -*/ \ No newline at end of file diff --git a/src/rtdb/context.h b/src/rtdb/context.h index 1dc297e..0e5deda 100644 --- a/src/rtdb/context.h +++ b/src/rtdb/context.h @@ -1,14 +1,15 @@ -/*$Id$*/ -int context_set(const char *); +#ifndef _CONTEXT_H +#define _CONTEXT_H + +#include + +bool context_set(const char *); char *context_get(void); -int context_rtdb_store(int); -int context_rtdb_load(int); -int context_push(const char *); -int context_pop(const char *); -int context_rtdb_match(int, const char *, int, char *); -int context_prefix(const char *, char *, int); +bool context_rtdb_store(int); +bool context_rtdb_load(int); +bool context_push(const char *); +bool context_pop(const char *); +bool context_rtdb_match(int, const char *, int, char *); +bool context_prefix(const char *, char *, int); - -#if defined(CRAY) || defined(WIN32) -#include "rtdb.cray.h" #endif \ No newline at end of file diff --git a/src/rtdb/davetest.c b/src/rtdb/davetest.c deleted file mode 100644 index 7d83412..0000000 --- a/src/rtdb/davetest.c +++ /dev/null @@ -1,15 +0,0 @@ - - -int main(int argc, char *argv[]) { - - char name[128]; - int rtdb; - int crap; - - strncpy(name, "h2o.db", 12); - - pbeinf(); - - - return 0; -} \ No newline at end of file diff --git a/src/rtdb/rtdb.cray.h b/src/rtdb/rtdb.cray.h deleted file mode 100644 index 9a211e9..0000000 --- a/src/rtdb/rtdb.cray.h +++ /dev/null @@ -1,26 +0,0 @@ - -/*$Id$*/ -#if (defined(CRAY) || defined(WIN32)) &&!defined(__crayx1) &&!defined(__MINGW32__) -#define context_pop_ CONTEXT_POP -#define context_prefix_ CONTEXT_PREFIX -#define context_push_ CONTEXT_PUSH -#define context_rtdb_load_ CONTEXT_RTDB_LOAD -#define context_rtdb_match_ CONTEXT_RTDB_MATCH -#define context_rtdb_store_ CONTEXT_RTDB_STORE -#define context_set_ CONTEXT_SET -#define context_get_ CONTEXT_GET -#define rtdb_cget_ RTDB_CGET -#define rtdb_close_ RTDB_CLOSE -#define rtdb_cput_ RTDB_CPUT -#define rtdb_delete_ RTDB_DELETE -#define rtdb_first_ RTDB_FIRST -#define rtdb_get_ RTDB_GET -#define rtdb_get_info_ RTDB_GET_INFO -#define rtdb_ma_get_ RTDB_MA_GET -#define rtdb_next_ RTDB_NEXT -#define rtdb_open_ RTDB_OPEN -#define rtdb_parallel_ RTDB_PARALLEL -#define rtdb_put_ RTDB_PUT -#define rtdb_print_ RTDB_PRINT -#define rtdb_print_usage_ RTDB_PRINT_USAGE -#endif \ No newline at end of file diff --git a/src/rtdb/rtdb.h b/src/rtdb/rtdb.h index 069b115..fd015aa 100644 --- a/src/rtdb/rtdb.h +++ b/src/rtdb/rtdb.h @@ -4,12 +4,6 @@ /* All routines return TRUE (1) on success, FALSE (0) on failure. - int rtdb_parallel(const int mode) - - Set the parallel access mode of all databases to mode and - return the previous setting - - int rtdb_open(const char *filename, const char *mode, int *handle) Filename = path to file associated with the data base @@ -26,14 +20,6 @@ - int rtdb_clone(const int handle, const char *suffix) - - Copy the data base file - - handle = handle to RTDB - suffix - - int rtdb_close(const int handle, const char *mode) Close the data base @@ -82,7 +68,6 @@ nelem = size of array in units of ma_type array = user provided buffer that returns data - int rtdb_ma_get(const int handle, const char *name, int *ma_type, int *nelem, int *ma_handle) @@ -94,7 +79,6 @@ nelem = returns no. of elements of type ma_type in data ma_handle= returns MA handle to data - int rtdb_first(const int handle, const int namelen, char *name) Return the name of the first (user inserted) entry in the data base. @@ -137,47 +121,34 @@ */ -int rtdb_open(const char *, const char *, int *); -int rtdb_clone(const int, const char *); -int rtdb_getfname(const int, char [36]); -int rtdb_close(const int, const char *); -int rtdb_put(const int, const char *, const int, const int, - const void *); -int rtdb_get(const int, const char *, const int, const int, - bool); -int rtdb_get_info(const int, const char *, int *, int *, char [26]); -int rtdb_ma_get(const int, const char *, int *, int *, int *); -int rtdb_first(const int, const int, char *); -int rtdb_next(const int, const int, char *); -int rtdb_print(const int, const int); -int rtdb_delete(const int, const char *); -int rtdb_parallel(const int); +#include + + bool rtdb_open(const char *, const char *, FILE *); + bool rtdb_close(FILE *, const char *); + bool rtdb_put(const int, const char *, const int, const int, const void *); + bool rtdb_get(const int, const char *, const int, const int, void *); + bool rtdb_get_info(const int, const char *, int *, int *, char [26]); + bool rtdb_ma_get(const int, const char *, int *, int *, int *); + bool rtdb_first(const int, const int, char *); + bool rtdb_next(const int, const int, char *); + bool rtdb_print(const int, const int); + bool rtdb_delete(const int, const char *); /* - Following are 'sequential' versions of the above - for internal use only + Following are 'parallel' versions of the above where only + process 0 actually accesses the data base and all others + just get its output. */ -int rtdb_seq_open(const char *, const char *, int *); -int rtdb_seq_copy(const int, const char *); -int rtdb_seq_getfname(const int, char [36]); -int rtdb_seq_close(const int, const char *); -int rtdb_seq_put(const int, const char *, const int, const int, - const void *); -int rtdb_seq_get(const int, const char *, const int, const int, - void *); -int rtdb_seq_get_info(const int, const char *, int *, int *, char [26]); -int rtdb_seq_ma_get(const int, const char *, int *, int *, int *); -int rtdb_seq_first(const int, const int, char *); -int rtdb_seq_next(const int, const int, char *); -int rtdb_seq_print(const int, const int); -int rtdb_seq_delete(const int, const char *); + bool rtdb_par_open(const char *, const char *, FILE *); + bool rtdb_par_close(FILE *, const char *); + bool rtdb_par_put(const int, const char *, const int, const int, const void *); + bool rtdb_par_get(const int, const char *, const int, const int, void *); + bool rtdb_par_get_info(const int, const char *, int *, int *, char [26]); + bool rtdb_par_ma_get(const int, const char *, int *, int *, int *); + bool rtdb_par_first(const int, const int, char *); + bool rtdb_par_next(const int, const int, char *); + bool rtdb_par_print(const int, const int); + bool rtdb_par_delete(const int, const char *); -#define RTDB_SEQ_MODE 0 //* Sequential mode -#define RTDB_PAR_MODE 1 //* Parallel mode - -#if (defined(CRAY) || defined(WIN32)) &&!defined(__crayx1) &&!defined(__MINGW32__) -#include "rtdb.cray.h" -#endif - -#endif +#endif // _RTDB_H diff --git a/src/rtdb/testgr.c b/src/rtdb/testgr.c deleted file mode 100644 index 58f1b4b..0000000 --- a/src/rtdb/testgr.c +++ /dev/null @@ -1,32 +0,0 @@ -#include - -#include "rtdb.h" - - -int main(int argc, char *argv[]) { - - int rtdb, ma_handle, ma_index; - int itest[3], ibuf[3]; - float ftest[4], fbuf[4]; - double dtest[5], dbuf[5]; - char cbuf[4][20], ccbuf[4][20]; - char name[20], rtdb_fname[20]; - char date[26]; - bool status; - int type, nelem, i; - - itest = {1, 2, 3}; - ftest = {1.0, 2.0, 3.0, 4.0}; - dtest = {1.0, 2.0, 3.0, 4.0, 5.0}; - - cbuf[0] = "Have"; - cbuf[1] = "a"; - cbuf[2] = "nice"; - cbuf[3] = "day, Robert!"; - - pbeginf(); - if (!ma_init(MT_DBL, -1, -1)) exit; - ga_initialize() - - -} \ No newline at end of file diff --git a/src/tce/oce.py b/src/tce/oce.py deleted file mode 100644 index 31e1e14..0000000 --- a/src/tce/oce.py +++ /dev/null @@ -1,2269 +0,0 @@ -# Operator Contraction Engine v.1.0 -# (c) All rights reserved by Battelle & Pacific Northwest Nat'l Lab (2002) -# $Id$ - -import string - -import copy - -import sys - -def readfromfile(filename): - """Converts the content of a file to a ListOperatorSequences object""" - - result = ListOperatorSequences() - file = open(filename,"r") - alwaystrue = 1 - while (alwaystrue): - line = file.readline() - if (line == ""): - file.close() - return result - else: - line = line[0:len(line)-1] - result.add(stringtooperatorsequence(line)) - -def stringtooperatorsequence(expression): - """Converts a string to an operatorsequence object""" - # Syntax of the string is rather loosely defined as: - # (1) Numerical factor (with no permutation allowed) (optional), summation (optional), amplitudes (optional), normal ordered sequence, - # (2) Numerical factor can be an arithmetic expression such as (1.0/4.0), - # (3) Summation starts with either "SUM" or "sum" followed by a parenthesis of indexes, - # (4) Indexes can be either in one-letter notation (a-h, A-H for virtuals, i-o, I-O for occupieds, p-z, P-Z for either, case matters) - # or in OCE notation (p1,p2 for virtuals, h3,h4 for occupieds, g5,g6 for either, no overlap in numbering) - # (5) Amplitudes start with "t" or any name followed by a dagger ("+") indicating complex conjugate (optional) and a parenthesis of indexes, - # (6) Normal ordered operator sequence must exist even when it is empty "{}". - # (7) An example is: (1.0/16.0) Sum (p q r s c d k l) v(p q r s) t(c d k l) {i+ j+ b a}{p+ q+ s r}{c+ d+ l k} - - sequences = expression[expression.index("{"):] - expression = expression[0:expression.index("{")] - operatorlist = [] - # first we decipher normal ordered operator sequence and define operators with/without daggers - newsequences = [] - while (string.find(sequences,"{") != -1): - sequences = sequences[0:string.find(sequences,"{")] + sequences[string.find(sequences,"{")+1:] - if (sequences[len(sequences)-1] != "}"): - raise RuntimeError("Syntax error: the string must end with a normal ordered operator sequence") - sequences = sequences[0:len(sequences)-1] - sequences = string.split(sequences,"}") - for sequence in sequences: - newsequence = [] - sequence = string.split(sequence) - for index in sequence: - if (index[len(index)-1] == "+"): - dagger = "creation" - index = index[0:len(index)-1] - else: - dagger = "annihilation" - if (len(index) == 1): - # one letter notation (vir: a-h & A-H; occ: i-o & I-O; gen: p-z & P-Z) - if (((index >= "a") and (index <= "h")) or ((index >= "A") and (index <= "H"))): - newsequence.append(Operator("particle",dagger,string.ascii_letters.index(index)+1)) - elif (((index >= "i") and (index <= "o")) or ((index >= "I") and (index <= "O"))): - newsequence.append(Operator("hole",dagger,string.ascii_letters.index(index)+1)) - elif (((index >= "p") and (index <= "z")) or ((index >= "P") and (index <= "Z"))): - newsequence.append(Operator("general",dagger,string.ascii_letters.index(index)+1)) - else: - if (index[0] == "p"): - newsequence.append(Operator("particle",dagger,int(index[1:]))) - elif (index[0] == "h"): - newsequence.append(Operator("hole",dagger,int(index[1:]))) - elif (index[0] == "g"): - newsequence.append(Operator("general",dagger,int(index[1:]))) - else: - raise SyntaxError(" an operator not recognized") - operatorlist = operatorlist + newsequence - newsequences.append(newsequence) - - breakdown = string.split(expression) - - # get a numerical factor if any - numericalfactor = "" - for element in breakdown: - if (((element[0] >= 'a') and (element[0] <= 'z')) or \ - ((element[0] >= 'A') and (element[0] <= 'Z'))): - break - numericalfactor = string.join([numericalfactor, element]) - if (numericalfactor == ""): - numericalfactor = Factor([1.0],[[]]) - else: - numericalfactor = eval(numericalfactor) - numericalfactor = Factor([numericalfactor],[[]]) - - # get a summation if any - summationindexes = "" - remainder = "" - join = 0 - for element in breakdown: - if ((element[0:3] == "SUM") or (element[0:3] == "sum") or (element[0:3] == "Sum")): - join = 1 - if (join == 1): - summationindexes = string.join([summationindexes,element]) - elif (join == 2): - remainder = string.join([remainder,element]) - if ((join == 1) and (")" in element)): - join = 2 - index = string.find(summationindexes,"sum") - if (index != -1): - summationindexes = summationindexes[0:index] + summationindexes[index+3:] - index = string.find(summationindexes,"SUM") - if (index != -1): - summationindexes = summationindexes[0:index] + summationindexes[index+3:] - index = string.find(summationindexes,"Sum") - if (index != -1): - summationindexes = summationindexes[0:index] + summationindexes[index+3:] - index = string.find(summationindexes,"(") - if (index != -1): - summationindexes = summationindexes[0:index] + summationindexes[index+1:] - index = string.find(summationindexes,")") - if (index != -1): - summationindexes = summationindexes[0:index] + summationindexes[index+1:] - summationindexes = string.split(summationindexes) - summation = Summation([]) - for index in summationindexes: - if (len(index) == 1): - # one letter notation (vir: a-h & A-H; occ: i-o & I-O; gen: p-z & P-Z) - if (((index >= "a") and (index <= "h")) or ((index >= "A") and (index <= "H"))): - for indexinthelist in operatorlist: - if ((indexinthelist.type == "particle") and (indexinthelist.index == string.ascii_letters.index(index)+1)): - summation.indexes.append(indexinthelist) - break - elif (((index >= "i") and (index <= "o")) or ((index >= "I") and (index <= "O"))): - for indexinthelist in operatorlist: - if ((indexinthelist.type == "hole") and (indexinthelist.index == string.ascii_letters.index(index)+1)): - summation.indexes.append(indexinthelist) - break - elif (((index >= "p") and (index <= "z")) or ((index >= "P") and (index <= "Z"))): - for indexinthelist in operatorlist: - if ((indexinthelist.type == "general") and (indexinthelist.index == string.ascii_letters.index(index)+1)): - summation.indexes.append(indexinthelist) - break - else: - if (index[0] == "p"): - for indexinthelist in operatorlist: - if ((indexinthelist.type == "particle") and (indexinthelist.index == int(index[1:]))): - summation.indexes.append(indexinthelist) - break - elif (index[0] == "h"): - for indexinthelist in operatorlist: - if ((indexinthelist.type == "hole") and (indexinthelist.index == int(index[1:]))): - summation.indexes.append(indexinthelist) - break - elif (index[0] == "g"): - for indexinthelist in operatorlist: - if ((indexinthelist.type == "general") and (indexinthelist.index == int(index[1:]))): - summation.indexes.append(indexinthelist) - break - else: - raise SyntaxError(" ") - - # get amplitudes - remainder = string.split(remainder,")") - tobeamplitudes = remainder[0:len(remainder)-1] - remainder = remainder[len(remainder)-1] - amplitudes = [] - for tobeamplitude in tobeamplitudes: - newamplitude = Amplitude() - tobeamplitude = string.split(tobeamplitude,"(") - type = tobeamplitude[0] - conjugate = 1 - lastdaggerposition = len(type) - for i in range(len(type)-1,-1,-1): - if (type[i] == "+"): - conjugate = - conjugate - lastdaggerposition = i - if (conjugate == -1): - newamplitude.conjugate = 1 - else: - newamplitude.conjugate = 0 - newamplitude.type = string.strip(type[0:lastdaggerposition]) - index = 0 - for amplitude in amplitudes: - if ((amplitude.type == newamplitude.type) and (amplitude.index > index)): - index = amplitude.index - newamplitude.index = index + 1 - tobeamplitudeindexes = string.split(tobeamplitude[1]) - newamplitude.indexes = [] - for index in tobeamplitudeindexes: - if (len(index) == 1): - # one letter notation (vir: a-h & A-H; occ: i-o & I-O; gen: p-z & P-Z) - if (((index >= "a") and (index <= "h")) or ((index >= "A") and (index <= "H"))): - for indexinthelist in operatorlist: - if ((indexinthelist.type == "particle") and (indexinthelist.index == string.ascii_letters.index(index)+1)): - newamplitude.indexes.append(indexinthelist) - break - elif (((index >= "i") and (index <= "o")) or ((index >= "I") and (index <= "O"))): - for indexinthelist in operatorlist: - if ((indexinthelist.type == "hole") and (indexinthelist.index == string.ascii_letters.index(index)+1)): - newamplitude.indexes.append(indexinthelist) - break - elif (((index >= "p") and (index <= "z")) or ((index >= "P") and (index <= "Z"))): - for indexinthelist in operatorlist: - if ((indexinthelist.type == "general") and (indexinthelist.index == string.ascii_letters.index(index)+1)): - newamplitude.indexes.append(indexinthelist) - break - else: - if (index[0] == "p"): - for indexinthelist in operatorlist: - if ((indexinthelist.type == "particle") and (indexinthelist.index == int(index[1:]))): - newamplitude.indexes.append(indexinthelist) - break - elif (index[0] == "h"): - for indexinthelist in operatorlist: - if ((indexinthelist.type == "hole") and (indexinthelist.index == int(index[1:]))): - newamplitude.indexes.append(indexinthelist) - break - elif (index[0] == "g"): - for indexinthelist in operatorlist: - if ((indexinthelist.type == "general") and (indexinthelist.index == int(index[1:]))): - newamplitude.indexes.append(indexinthelist) - break - else: - raise SyntaxError(" ") - amplitudes.append(newamplitude) - - newoperatorsequence = OperatorSequence(numericalfactor,summation,amplitudes,newsequences) - return newoperatorsequence - -def combinepermutations(one,two): - """Connects two permutations of indexes""" - if (len(one) != len(two)): - raise SyntaxError(" ") - three = [] - for n in range(len(one)/2): - three.append(one[n]) - for n in range(len(one)/2,len(one)): - for m in range(len(two)/2): - if (one[n].isidenticalto(two[m])): - three.append(two[m+len(two)/2]) - return three - -def isidenticalto(one,two): - """Returns true if two permutations of indexes are identical""" - if ((one == []) and (two == [])): - return 1 - if (one == []): - for m in range(len(two)/2): - if (not two[m].isidenticalto(two[m+len(two)/2])): - return 0 - return 1 - if (two == []): - for m in range(len(one)/2): - if (not one[m].isidenticalto(one[m+len(one)/2])): - return 0 - return 1 - if (len(one) != len(two)): - return 0 - for n in range(len(one)/2): - found = 0 - for m in range(len(two)/2): - if ((one[n].isidenticalto(two[m])) and (one[n+len(one)/2].isidenticalto(two[m+len(two)/2]))): - found = 1 - if (not found): - return 0 - return 1 - -class Operator: - - def __init__(self,type="unknown",dagger="unknown",index=0): - """Creates a second-quantized hole/particle/general creation/annihilation operator""" - self.type = type - self.dagger = dagger - self.index = index - - def __str__(self): - """Prints the content""" - return self.show() - - def show(self): - """Returns a human-friendly string of the content""" - show = string.join([self.type[0], repr(self.index)], "") - if (self.dagger == "creation"): - show = string.join([show, "+"], "") - return show - - def tex(self): - """Returns a LaTex form of output""" - show = string.join([self.type[0],"_{",repr(self.index),"}"], "") - if (self.dagger == "creation"): - show = string.join([show, "^{\dagger}"], "") - return show - - def duplicate(self): - """Returns a deepcopy of self""" - duplicate = Operator(self.type,self.dagger,self.index) - return duplicate - - def isidenticalto(self,another): - """Checks if two second-quantized operators are identical""" - if ((self.type == another.type) and (self.dagger == another.dagger) and (self.index == another.index)): - return 1 - else: - return 0 - - def issimilarto(self,another): - """Checks if two second-quantized operators are similar""" - if ((self.type == another.type) and (self.dagger == another.dagger)): - return 1 - else: - return 0 - - def isin(self,list): - """Returns true if an operator is in the list""" - for index in list: - if (self.isidenticalto(index)): - return 1 - return 0 - - def showwithoutdagger(self): - """Returns a human-friendly string of the content""" - show = string.join([self.type[0], repr(self.index)], "") - return show - - def texwithoutdagger(self): - """Returns a human-friendly string of the content""" - show = string.join([self.type[0],"_{",repr(self.index),"}"], "") - return show - - def isgreaterthan(self,another,operatorsequence): - """Returns true if self should be to the right of another in the canonical order""" - - if ((self.type == 'hole') and (another.type == 'particle')): - return 0 - elif ((self.type == 'hole') and (another.type == 'general')): - return 0 - elif ((self.type == 'particle') and (another.type == 'hole')): - return 1 - elif ((self.type == 'particle') and (another.type == 'general')): - return 0 - elif ((self.type == 'general') and (another.type == 'hole')): - return 1 - elif ((self.type == 'general') and (another.type == 'particle')): - return 1 - - # at this point, self.type = another.type - if ((not operatorsequence.summation.hastheindex(self)) and (not operatorsequence.summation.hastheindex(another))): - if (self.index > another.index): - return 1 - else: - return 0 - elif (operatorsequence.summation.hastheindex(self) and (not operatorsequence.summation.hastheindex(another))): - return 0 - elif ((not operatorsequence.summation.hastheindex(self)) and operatorsequence.summation.hastheindex(another)): - return 1 - else: - # at this point, self.type = another.type and both are summed over - selfconnectivity = [] - anotherconnectivity = [] - for namplitude in range(len(operatorsequence.amplitudes)): - amplitude = operatorsequence.amplitudes[namplitude] - if (amplitude.hastheindex(self)): - selfconnectivity.append(namplitude) - for namplitude in range(len(operatorsequence.amplitudes)): - amplitude = operatorsequence.amplitudes[namplitude] - if (amplitude.hastheindex(another)): - anotherconnectivity.append(namplitude) - selfconnectivity.sort() - anotherconnectivity.sort() - if (selfconnectivity < anotherconnectivity): - return 1 - elif (anotherconnectivity < selfconnectivity): - return 0 - - return 0 - -class Summation: - - def __init__(self,indexes=[]): - """Creates a summation""" - self.indexes = indexes - - def __str__(self): - """Print the amplitude""" - return self.show() - - def show(self): - """Returns a human-friendly string of the content""" - show = "Sum (" - for index in self.indexes: - show = string.join([show, index.showwithoutdagger()]) - show = string.join([show,")"]) - return show - - def tex(self): - """Returns a LaTeX string of the content""" - show = "" - for index in self.indexes: - if (show): - show = string.join([show,","],"") - else: - show = "\\sum_{" - show = string.join([show,index.texwithoutdagger()]) - show = string.join([show,"}"]) - return show - - def duplicate(self): - """Returns a deepcopy of itself""" - duplicate = Summation([]) - for index in self.indexes: - duplicate.indexes.append(index.duplicate()) - return duplicate - - def hasthesameform(self,another): - """Checks if two summations have the same numbers of holes, particles, and generals""" - nself = 0 - for operator in self.indexes: - if (operator.type == "hole"): - nself = nself + 1 - nanother = 0 - for operator in another.indexes: - if (operator.type == "hole"): - nanother = nanother + 1 - if (nself != nanother): - return 0 - nself = 0 - for operator in self.indexes: - if (operator.type == "particle"): - nself = nself + 1 - nanother = 0 - for operator in another.indexes: - if (operator.type == "particle"): - nanother = nanother + 1 - if (nself != nanother): - return 0 - nself = 0 - for operator in self.indexes: - if (operator.type == "general"): - nself = nself + 1 - nanother = 0 - for operator in another.indexes: - if (operator.type == "general"): - nanother = nanother + 1 - if (nself != nanother): - return 0 - return 1 - - def isidenticalto(self,another): - """Returns true if two summations are identical""" - if (len(self.indexes) != len(another.indexes)): - return 0 - else: - for nindex in range(len(self.indexes)): - selfindex = self.indexes[nindex] - anotherindex = another.indexes[nindex] - if (not selfindex.isidenticalto(anotherindex)): - return 0 - return 1 - - def hastheindex(self,another): - """Returns true if the summation has the input index""" - has = 0 - for index in self.indexes: - if (index.isidenticalto(another)): - has = 1 - return has - -class Amplitude: - - def __init__(self,type="unknown",indexes=[],index=0,conjugate=0): - """Creates an integral/amplitude""" - self.type = type - self.indexes = indexes - self.index = index - self.conjugate = conjugate - - def __str__(self): - """Print the amplitude""" - return self.show() - - def show(self): - """Returns a human-friendly string of the content""" - show = self.type - if (self.conjugate): - show = string.join([show, "+"],"") - show = string.join([show, "("]) - for index in self.indexes: - show = string.join([show, index.showwithoutdagger()]) - show = string.join([show,")"]) - return show - - def hastheindex(self,another): - """Returns true if the summation has the input index""" - has = 0 - for index in self.indexes: - if (index.isidenticalto(another)): - has = 1 - return has - - def tex(self): - """Returns a LaTeX string of the content""" - show = self.type - show = string.join([show, "^{"]) - for index in self.indexes[0:len(self.indexes)/2]: - show = string.join([show, index.texwithoutdagger()]) - show = string.join([show,"}"]) - show = string.join([show, "_{"]) - for index in self.indexes[len(self.indexes)/2:len(self.indexes)]: - show = string.join([show, index.texwithoutdagger()]) - show = string.join([show,"}"]) - if (self.conjugate): - show = string.join(["\\left(",show,"\\right)^{\\dagger}"],"") - return show - - def duplicate(self): - """Returns a deepcopy of itself""" - duplicate = Amplitude(self.type,[],self.index,self.conjugate) - for index in self.indexes: - duplicate.indexes.append(index.duplicate()) - return duplicate - - def hasthesameform(self,another): - """Checks if two amplitude sets have the same numbers of holes, particles, and generals""" - if (self.type != another.type): - return 0 - if (len(self.indexes) != len(another.indexes)): - return 0 - if (self.conjugate != another.conjugate): - return 0 - nself = 0 - for operator in self.indexes: - if (operator.type == "hole"): - nself = nself + 1 - nanother = 0 - for operator in another.indexes: - if (operator.type == "hole"): - nanother = nanother + 1 - if (nself != nanother): - return 0 - nself = 0 - for operator in self.indexes: - if (operator.type == "particle"): - nself = nself + 1 - nanother = 0 - for operator in another.indexes: - if (operator.type == "particle"): - nanother = nanother + 1 - if (nself != nanother): - return 0 - nself = 0 - for operator in self.indexes: - if (operator.type == "general"): - nself = nself + 1 - nanother = 0 - for operator in another.indexes: - if (operator.type == "general"): - nanother = nanother + 1 - if (nself != nanother): - return 0 - return 1 - - def isidenticalto(self,another): - """Returns true if two amplitudes are identical""" - if (self.type != another.type): - return 0 - elif (len(self.indexes) != len(another.indexes)): - return 0 - elif (self.conjugate != another.conjugate): - return 0 - else: - for nindex in range(len(self.indexes)): - selfindex = self.indexes[nindex] - anotherindex = another.indexes[nindex] - if (not selfindex.isidenticalto(anotherindex)): - return 0 - return 1 - - def isgreaterthan(self,another,operatorsequence): - """Returns true if self should be to the right of another in the canonical order""" - - # count the number of like amplitudes in operatorsequence - nself = 0 - for amplitude in operatorsequence.amplitudes: - if ((amplitude.type == self.type) and (len(amplitude.indexes) == len(self.indexes)) and (amplitude.conjugate == self.conjugate)): - nself = nself + 1 - nanother = 0 - for amplitude in operatorsequence.amplitudes: - if ((amplitude.type == another.type) and (len(amplitude.indexes) == len(another.indexes)) and (amplitude.conjugate == another.conjugate)): - nanother = nanother + 1 - if (nself > nanother): - return 0 - elif (nself < nanother): - return 1 - # conjugate - if (self.conjugate > another.conjugate): - return 0 - elif (self.conjugate < another.conjugate): - return 1 - # type - if (self.type > another.type): - return 1 - elif (self.type < another.type): - return 0 - # number of indexes - if (len(self.indexes) < len(another.indexes)): - return 1 - elif (len(self.indexes) > len(another.indexes)): - return 0 - # number of external indexes - nself = 0 - iself = 9999999999 - for operator in self.indexes: - if (not operatorsequence.summation.hastheindex(operator)): - nself = nself + 1 - if (iself > operator.index): - iself = operator.index - nanother = 0 - ianother = 9999999999 - for operator in another.indexes: - if (not operatorsequence.summation.hastheindex(operator)): - nanother = nanother + 1 - if (ianother > operator.index): - ianother = operator.index - if (nself < nanother): - return 1 - elif (nself > nanother): - return 0 - # earliest external indexes -# if (nself > 0): -# if (ianother > iself): -# return 0 -# elif (ianother < iself): -# return 1 - # connectivity - selfconnectivity = [] - anotherconnectivity = [] - for operator in self.indexes: - if (operatorsequence.summation.hastheindex(operator)): - for amplitude in operatorsequence.amplitudes: - if (amplitude.hastheindex(operator)): - amplitudesymbol = amplitude.type + repr(len(amplitude.indexes)) - if (amplitude.conjugate): - amplitudesymbol = amplitudesymbol + "+" - selfconnectivity.append(amplitudesymbol) - for operator in another.indexes: - if (operatorsequence.summation.hastheindex(operator)): - for amplitude in operatorsequence.amplitudes: - if (amplitude.hastheindex(operator)): - amplitudesymbol = amplitude.type + repr(len(amplitude.indexes)) - if (amplitude.conjugate): - amplitudesymbol = amplitudesymbol + "+" - anotherconnectivity.append(amplitudesymbol) - selfconnectivity.sort() - anotherconnectivity.sort() - if (selfconnectivity < anotherconnectivity): - return 1 - elif (anotherconnectivity < selfconnectivity): - return 0 - return 0 - - def canonicalize(self,operatorsequence): - """Reorder the indexes in the canonical order""" - - another = self.duplicate() - parity = 1 - done = 0 - while (not done): - done = 1 - # reorder super indexes - for noperatora in range(len(another.indexes)/2): - for noperatorb in range(len(another.indexes)/2): - if (noperatora >= noperatorb): - continue - operatora = another.indexes[noperatora] - operatorb = another.indexes[noperatorb] - if (operatora.isgreaterthan(operatorb,operatorsequence)): - another.indexes[noperatorb] = copy.deepcopy(operatora) - another.indexes[noperatora] = copy.deepcopy(operatorb) - parity = parity * (-1) - done = 0 - done = 0 - while (not done): - done = 1 - # reorder sub indexes - for noperatora in range(len(another.indexes)/2,len(another.indexes)): - for noperatorb in range(len(another.indexes)/2,len(another.indexes)): - if (noperatora >= noperatorb): - continue - operatora = another.indexes[noperatora] - operatorb = another.indexes[noperatorb] - if (operatora.isgreaterthan(operatorb,operatorsequence)): - another.indexes[noperatorb] = copy.deepcopy(operatora) - another.indexes[noperatora] = copy.deepcopy(operatorb) - parity = parity * (-1) - done = 0 - - return [another,parity] - -class Factor: - - def __init__(self,coefficients=[],permutations=[]): - """Creates a numerical and permutation factor of an operator sequence""" - self.coefficients = coefficients - self.permutations = copy.deepcopy(permutations) - - def __str__(self): - """Prints the content""" - return self.show() - - def show(self): - """Returns a human-friendly string of contests""" - show = "[" - for n in range(len(self.coefficients)): - coefficient = self.coefficients[n] - # str() rounds a float after 12 digits, while repr() after 17, - # so the former tends to give a more pleasant expression. -# num = rationaltofractional(coefficient)[0] -# den = rationaltofractional(coefficient)[1] -# if (num >= 0): -# show = string.join([show,"+",repr(num)]) -# elif (num < 0): -# show = string.join([show,"-",repr(-num)]) -# if (den != 1): -# show = string.join([show,"/",repr(den)],"") - if (coefficient >= 0.0): - show = string.join([show,"+",str(coefficient)]) - elif (coefficient < 0.0): - show = string.join([show,"-",str(-coefficient)]) - if (self.permutations[n]): - show = string.join([show,"* P("]) - for noperator in range(len(self.permutations[n])/2): - operator = self.permutations[n][noperator] - show = string.join([show,operator.showwithoutdagger()]) - show = string.join([show,"=>"]) - for noperator in range(len(self.permutations[n])/2,len(self.permutations[n])): - operator = self.permutations[n][noperator] - show = string.join([show,operator.showwithoutdagger()]) - show = string.join([show,")"]) - show = string.join([show,"]"]) - return show - - def tex(self): - """Returns a LaTeX string of contests""" - coefficient = self.coefficients[0] - for n in range(len(self.coefficients)): - if (abs(self.coefficients[n]) != abs(coefficient)): - raise RuntimeError("unrealistic factor") - fraction = abs(int(1.0/coefficient)) - if (1.0/float(fraction) != abs(coefficient)): - print(" !!! WARNING !!! inaccurate arithmetic") - if (fraction == 1): - frac = "" - else: - frac = string.join(["\\frac{1}{",str(fraction),"}"],"") - if (coefficient >= 0.0): - show = string.join(["+",frac]) - elif (coefficient < 0.0): - show = string.join(["-",frac]) - if (len(self.coefficients) > 1): - show = string.join([show,"\\left("],"") - for n in range(len(self.coefficients)): - if (self.coefficients[n]/coefficient > 0.0): - show = string.join([show,"+"],"") - else: - show = string.join([show,"-"],"") - if (self.permutations[n]): - show = string.join([show,"P^{"]) - for nindex in range(len(self.permutations[n])/2,3*len(self.permutations[n])/4): - index = self.permutations[n][nindex] - show = string.join([show,index.texwithoutdagger()]) - for nindex in range(len(self.permutations[n])/4,len(self.permutations[n])/2): - index = self.permutations[n][nindex] - show = string.join([show,index.texwithoutdagger()]) - show = string.join([show,"}_{"]) - for nindex in range(len(self.permutations[n])/4): - index = self.permutations[n][nindex] - show = string.join([show,index.texwithoutdagger()]) - for nindex in range(3*len(self.permutations[n])/4,len(self.permutations[n])): - index = self.permutations[n][nindex] - show = string.join([show,index.texwithoutdagger()]) - show = string.join([show,"}"]) - else: - show = string.join([show,"1"],"") - show = string.join([show,"\\right)"]) - return show - - def multiply(self,factor): - """Multiply a factor to all coefficients""" - for n in range(len(self.coefficients)): - self.coefficients[n] = self.coefficients[n] * factor - - def add(self,another,factor=1.0): - """Add two Factors together""" - for m in range(len(another.coefficients)): - done = 0 - for n in range(len(self.coefficients)): - if (isidenticalto(self.permutations[n],another.permutations[m])): - if ((self.coefficients[n] < 0.0) and (another.coefficients[m] * factor > 0.0)): - print(" ! Warning ! cancellation of terms occurred ") - if ((self.coefficients[n] > 0.0) and (another.coefficients[m] * factor < 0.0)): - print(" ! Warning ! cancellation of terms occurred ") - self.coefficients[n] = self.coefficients[n] + another.coefficients[m] * factor - done = 1 - if (not done): - self.coefficients.append(another.coefficients[m] * factor) - self.permutations.append(another.permutations[m]) - -class OperatorSequence: - - def __init__(self,factor=[],summation=[],amplitudes=[],sequence=[]): - """Creates a sequence of normal ordered second-quantized operators with some numerical factor, amplitudes, and summation""" - self.factor = factor - self.summation = summation - self.amplitudes = amplitudes - self.sequence = sequence - - def __str__(self): - """Prints the sequence of operator contractions""" - return self.show() - - def show(self): - """Returns a human-friendly string of the content""" - show = self.factor.show() - if (self.summation): - if (len(self.summation.indexes) > 0): - show = string.join([show, "*", self.summation.show()]) - for index in self.amplitudes: - show = string.join([show, "*", index.show()]) - if (self.sequence): - show = string.join([show, "* <0|"]) - for sequence in self.sequence: - show = string.join([show, "{"]) - for operator in sequence: - show = string.join([show, operator.show()]) - show = string.join([show, "}"]) - show = string.join([show, "|0>"]) - return show - - def tex(self): - """Returns a LaTeX string of the content""" - show = self.factor.tex() -# if (self.summation): -# if (len(self.summation.indexes) > 0): -# show = string.join([show, self.summation.tex()]) - for index in self.amplitudes: - show = string.join([show, index.tex()]) - if (self.sequence): - show = string.join([show, "\\langle 0 |"]) - for sequence in self.sequence: - show = string.join([show, "\{"]) - for operator in sequence: - show = string.join([show, operator.tex()]) - show = string.join([show, "\}"]) - show = string.join([show, "|0\\rangle"]) - return show - - def duplicate(self): - """Makes a copy of itself""" - duplicate = OperatorSequence() - duplicate.factor = copy.deepcopy(self.factor) - duplicate.summation = copy.deepcopy(self.summation) - duplicate.amplitudes = copy.deepcopy(self.amplitudes) - duplicate.sequence = copy.deepcopy(self.sequence) - return duplicate - - def writetofile(self,filename): - """Writes the output to a given file""" - file = open(filename,"w") - file.write(self.show()) - file.write("\n") - - def removeemptycurly(self): - """Eliminates all empty curly brackets (curly means a sequence of normal ordered operator in {})""" - - hasempty = 0 - for ncurly in range(len(self.sequence)): - curly = self.sequence[ncurly] - if (not curly): - del self.sequence[ncurly] - hasempty = 1 - break - - if (hasempty): - self.removeemptycurly() - else: - return self - - def alreadycontracted(self): - """Checks if an operator sequence object is fully contracted""" - - # first, we delete all empty {} just in case - self.removeemptycurly() - - # already fully contracted? - if (not self.sequence): - return 1 - else: - return 0 - - def isunabletocontract(self): - """Counts the number of operators and determine if it is possible to give nonzero contraction at the end""" - - # count the number of hole/particle/general creation/annihilation operators - nholecreation = 0 - nholeannihilation = 0 - nparticlecreation = 0 - nparticleannihilation = 0 - ngeneralcreation = 0 - ngeneralannihilation = 0 - for sequence in self.sequence: - for operator in sequence: - if ((operator.type == "hole") and (operator.dagger == "creation")): - nholecreation = nholecreation + 1 - elif ((operator.type == "hole") and (operator.dagger == "annihilation")): - nholeannihilation = nholeannihilation + 1 - if ((operator.type == "particle") and (operator.dagger == "creation")): - nparticlecreation = nparticlecreation + 1 - elif ((operator.type == "particle") and (operator.dagger == "annihilation")): - nparticleannihilation = nparticleannihilation + 1 - if ((operator.type == "general") and (operator.dagger == "creation")): - ngeneralcreation = ngeneralcreation + 1 - elif ((operator.type == "general") and (operator.dagger == "annihilation")): - ngeneralannihilation = ngeneralannihilation + 1 - - # see if enough operators remain for contractions to survive - uncontractable = 0 - if (nholecreation + ngeneralcreation < nholeannihilation): - uncontractable = 1 - if (nholeannihilation + ngeneralannihilation < nholecreation): - uncontractable = 1 - if (nparticlecreation + ngeneralcreation < nparticleannihilation): - uncontractable = 1 - if (nparticleannihilation + ngeneralannihilation < nparticlecreation): - uncontractable = 1 - return uncontractable - - def performcontraction(self): - """Perform a contraction of the left-most operator""" - - # result will be a list of new operator sequence objects - result = ListOperatorSequences() - - # already fully contracted? - if (self.alreadycontracted()): - newsequence = self.duplicate() - result.add(newsequence) - return result - - # no way to contract? - elif ((len(self.sequence) == 1) or (self.isunabletocontract())): - return result - - # get the left-most operator - leftmost = self.sequence[0][0] - - # loop over other {} - for ncurly in range(len(self.sequence)): - curly = self.sequence[ncurly] - if (ncurly == 0): - continue - for noperator in range(len(self.sequence[ncurly])): - operator = curly[noperator] - - # only allowed contractions are {h+}{h} and {p}{p+} - if (leftmost.dagger == operator.dagger): - continue - elif ((leftmost.type == "hole") and (operator.type == "particle")): - continue - elif ((leftmost.type == "particle") and (operator.type == "hole")): - continue - elif ((leftmost.type == "hole") and (leftmost.dagger == "annihilation")): - continue - elif ((leftmost.type == "particle") and (leftmost.dagger == "creation")): - continue - elif ((operator.type == "hole") and (operator.dagger == "creation")): - continue - elif ((operator.type == "particle") and (operator.dagger == "annihilation")): - continue - - # check if the indexes can be made to match by virtue of summation - exist = "neither" - for index in self.summation.indexes: - if (leftmost.isidenticalto(index)): - exist = "leftmost" - if (exist == "neither"): - for index in self.summation.indexes: - if (operator.isidenticalto(index)): - exist = "operator" - if (exist == "leftmost"): - - # now contraction is possible --- add a new operator sequence object to result - newsequence = self.duplicate() - - # delete leftmost from the summation indexes - for index in newsequence.summation.indexes: - if (leftmost.isidenticalto(index)): - del newsequence.summation.indexes[newsequence.summation.indexes.index(index)] - - # count the number of operators between leftmost and the current operator and determine the parity - length = len(self.sequence[0][1:]) + curly.index(operator) - for anothercurly in self.sequence[1:]: - if (anothercurly == curly): - break - else: - length = length + len(anothercurly) - parity = (-1)**length - newsequence.factor.multiply(parity) - - # delete the contracted pair from the sequence - del newsequence.sequence[0][0] - del newsequence.sequence[ncurly][noperator] - - # replace any appearance of leftmost by operator - if (operator.type == 'general'): - for namplitude in range(len(newsequence.amplitudes)): - amplitude = newsequence.amplitudes[namplitude] - for nindex in range(len(amplitude.indexes)): - index = amplitude.indexes[nindex] - if (operator.isidenticalto(index)): - newsequence.amplitudes[namplitude].indexes[nindex] = leftmost - for nindex in range(len(newsequence.summation.indexes)): - index = newsequence.summation.indexes[nindex] - if (operator.isidenticalto(index)): - newsequence.summation.indexes[nindex] = leftmost - else: - for namplitude in range(len(newsequence.amplitudes)): - amplitude = newsequence.amplitudes[namplitude] - for nindex in range(len(amplitude.indexes)): - index = amplitude.indexes[nindex] - if (leftmost.isidenticalto(index)): - newsequence.amplitudes[namplitude].indexes[nindex] = operator - for nindex in range(len(newsequence.summation.indexes)): - index = newsequence.summation.indexes[nindex] - if (leftmost.isidenticalto(index)): - newsequence.summation.indexes[nindex] = operator - - # cleanup the empty brackets - newsequence.removeemptycurly() - - # add to the result - result.add(newsequence) - - elif (exist == "operator"): - - # contraction is again possible --- add a new operator sequence object to result - newsequence = self.duplicate() - - # delete operator from the summation indexes - for index in newsequence.summation.indexes: - if (operator.isidenticalto(index)): - del newsequence.summation.indexes[newsequence.summation.indexes.index(index)] - - # count the number of operators between leftmost and the current operator and determine the parity - length = len(self.sequence[0][1:]) + curly.index(operator) - for anothercurly in self.sequence[1:]: - if (anothercurly == curly): - break - else: - length = length + len(anothercurly) - parity = (-1)**length - newsequence.factor.multiply(parity) - - # delete the contracted pair from the sequence - del newsequence.sequence[0][0] - del newsequence.sequence[ncurly][noperator] - - # replace any appearance of operator by leftmost - if (leftmost.type == 'general'): - for namplitude in range(len(newsequence.amplitudes)): - amplitude = newsequence.amplitudes[namplitude] - for nindex in range(len(amplitude.indexes)): - index = amplitude.indexes[nindex] - if (leftmost.isidenticalto(index)): - newsequence.amplitudes[namplitude].indexes[nindex] = operator - for nindex in range(len(newsequence.summation.indexes)): - index = newsequence.summation.indexes[nindex] - if (leftmost.isidenticalto(index)): - newsequence.summation.indexes[nindex] = operator - else: - for namplitude in range(len(newsequence.amplitudes)): - amplitude = newsequence.amplitudes[namplitude] - for nindex in range(len(amplitude.indexes)): - index = amplitude.indexes[nindex] - if (operator.isidenticalto(index)): - newsequence.amplitudes[namplitude].indexes[nindex] = leftmost - for nindex in range(len(newsequence.summation.indexes)): - index = newsequence.summation.indexes[nindex] - if (operator.isidenticalto(index)): - newsequence.summation.indexes[nindex] = leftmost - - # cleanup the empty brackets - newsequence.removeemptycurly() - - # add to the result - result.add(newsequence) - - else: - break - - return result - - def performfullcontraction(self): - """Performs full contraction of a given operator sequence and returns a list of tensor contractions""" - - print(self.show()) - print(" ... commencing full operator contraction") - - # result will be a list of tensor contractions (operator sequence objects with empty operator sequence) - result = ListOperatorSequences() - result.add(self) - - # see if already fully contracted - done = self.alreadycontracted() - - # recursive execution of performcontraction() - iteration = 0 - while (not done): - iteration = iteration + 1 - newresult = ListOperatorSequences() - for halfwaycontracted in result.list: - newaddition = halfwaycontracted.performcontraction() - if (newaddition): - newresult.join(newaddition) - newresult.simplifyone() - numberofterms = len(newresult.list) - print(" ... iteration = %d, number of terms = %d" %(iteration, numberofterms)) - done = 1 - for halfwaycontracted in newresult.list: - if (not halfwaycontracted.alreadycontracted()): - done = 0 - result = newresult.duplicate() - - return result - - def hasthesameform(self,another): - """Checks if two operator sequences have the same form for possible consolidation""" - if (not self.summation.hasthesameform(another.summation)): - return 0 - if (len(self.amplitudes) != len(another.amplitudes)): - return 0 - else: - for namplitude in range(len(self.amplitudes)): - if (not self.amplitudes[namplitude].hasthesameform(another.amplitudes[namplitude])): - return 0 - if (len(self.sequence) != len(another.sequence)): - return 0 - else: - for nsequence in range(len(self.sequence)): - nself = 0 - for operator in self.sequence[nsequence]: - if (operator.type == "hole"): - nself = nself + 1 - nanother = 0 - for operator in another.sequence[nsequence]: - if (operator.type == "hole"): - nanother = nanother + 1 - if (nself != nanother): - return 0 - nself = 0 - for operator in self.sequence[nsequence]: - if (operator.type == "particle"): - nself = nself + 1 - nanother = 0 - for operator in another.sequence[nsequence]: - if (operator.type == "particle"): - nanother = nanother + 1 - if (nself != nanother): - return 0 - nself = 0 - for operator in self.sequence[nsequence]: - if (operator.type == "general"): - nself = nself + 1 - nanother = 0 - for operator in another.sequence[nsequence]: - if (operator.type == "general"): - nanother = nanother + 1 - if (nself != nanother): - return 0 - return 1 - - def isidenticalto(self,another): - """Returns true if two operator sequences are identical except for the factor""" - - if (not self.summation.isidenticalto(another.summation)): - return 0 - if (len(self.amplitudes) != len(another.amplitudes)): - return 0 - if (len(self.sequence) != len(another.sequence)): - return 0 - for namplitude in range(len(self.amplitudes)): - if (not self.amplitudes[namplitude].isidenticalto(another.amplitudes[namplitude])): - return 0 - for nsequence in range(len(self.sequence)): - if (len(self.sequence[nsequence]) != len(another.sequence[nsequence])): - return 0 - else: - for noperator in range(len(self.sequence[nsequence])): - if (not self.sequence[nsequence][noperator].isidenticalto(another.sequence[nsequence][noperator])): - return 0 - return 1 - - def has(self,index): - """Checks if a certain index is included in an operator sequence""" - - # see if the index is in summation indexes - for another in self.summation.indexes: - if (another.isidenticalto(index)): - return 1 - - # see if the index is in amplitude indexes - for amplitude in self.amplitudes: - for another in amplitude.indexes: - if (another.isidenticalto(index)): - return 1 - - # see if the index is in the operator sequences - for sequence in self.sequence: - for another in sequence: - if (another.isidenticalto(index)): - return 1 - - # not included - return 0 - - def relabels(self,another): - """Relabels the operator indexes to help consolidate terms""" - - if (not self.hasthesameform(another)): - return another - - else: - - # find a lone index in summation indexes - for index in self.summation.indexes: - if (not another.has(index)): - for anotherindex in another.summation.indexes: - if ((not self.has(anotherindex)) and (index.issimilarto(anotherindex))): - - # at this point, we know that we should relabel anotherindex by index everywhere in another - for nyetanother in range(len(another.summation.indexes)): - yetanother = another.summation.indexes[nyetanother] - if (yetanother.isidenticalto(anotherindex)): - another.summation.indexes[nyetanother] = copy.deepcopy(index) - - for namplitude in range(len(another.amplitudes)): - amplitude = another.amplitudes[namplitude] - for nyetanother in range(len(amplitude.indexes)): - yetanother = amplitude.indexes[nyetanother] - if (yetanother.isidenticalto(anotherindex)): - another.amplitudes[namplitude].indexes[nyetanother] = copy.deepcopy(index) - - for nsequence in range(len(another.sequence)): - sequence = another.sequence[nsequence] - for nyetanother in range(len(sequence)): - yetanother = sequence[nyetanother] - if (yetanother.isidenticalto(anotherindex)): - another.sequence[nsequence][nyetanother] = copy.deepcopy(index) - - return another - - # find a lone index in amplitude indexes - for selfamplitude in self.amplitudes: - for index in selfamplitude.indexes: - if (not another.has(index)): - for anotheramplitude in another.amplitudes: - for anotherindex in anotheramplitude.indexes: - if ((not self.has(anotherindex)) and (index.issimilarto(anotherindex))): - - # at this point, we know that we should relabel anotherindex by index everywhere in another - for nyetanother in range(len(another.summation.indexes)): - yetanother = another.summation.indexes[nyetanother] - if (yetanother.isidenticalto(anotherindex)): - another.summation.indexes[nyetanother] = copy.deepcopy(index) - - for namplitude in range(len(another.amplitudes)): - amplitude = another.amplitudes[namplitude] - for nyetanother in range(len(amplitude.indexes)): - yetanother = amplitude.indexes[nyetanother] - if (yetanother.isidenticalto(anotherindex)): - another.amplitudes[namplitude].indexes[nyetanother] = copy.deepcopy(index) - - for nsequence in range(len(another.sequence)): - sequence = another.sequence[nsequence] - for nyetanother in range(len(sequence)): - yetanother = sequence[nyetanother] - if (yetanother.isidenticalto(anotherindex)): - another.sequence[nsequence][nyetanother] = copy.deepcopy(index) - - return another - - # find a lone index in operator sequences - for selfsequence in self.sequence: - for index in selfsequence: - if (not another.has(index)): - for anothersequence in another.sequence: - for anotherindex in anothersequence: - if ((not self.has(anotherindex)) and (index.issimilarto(anotherindex))): - - # at this point, we know that we should relabel anotherindex by index everywhere in another - for nyetanother in range(len(another.summation.indexes)): - yetanother = another.summation.indexes[nyetanother] - if (yetanother.isidenticalto(anotherindex)): - another.summation.indexes[nyetanother] = copy.deepcopy(index) - - for namplitude in range(len(another.amplitudes)): - amplitude = another.amplitudes[namplitude] - for nyetanother in range(len(amplitude.indexes)): - yetanother = amplitude.indexes[nyetanother] - if (yetanother.isidenticalto(anotherindex)): - another.amplitudes[namplitude].indexes[nyetanother] = copy.deepcopy(index) - - for nsequence in range(len(another.sequence)): - sequence = another.sequence[nsequence] - for nyetanother in range(len(sequence)): - yetanother = sequence[nyetanother] - if (yetanother.isidenticalto(anotherindex)): - another.sequence[nsequence][nyetanother] = copy.deepcopy(index) - - return another - - return another - - def fullyrelabels(self,another): - """Relabels the operator indexes to help consolidate terms""" - - if (not self.hasthesameform(another)): - return another - else: - done = 0 - while (not done): - another = self.relabels(another) - done = self.hasnomismatch(another) - - return another - - def hasnomismatch(self,another): - """Returns 1 if there is no index in self that does not exist in another""" - - if (not self.hasthesameform(another)): - return 0 - - nomismatch = 1 - for index in self.summation.indexes: - if (not another.has(index)): - nomismatch = 0 - for selfamplitude in self.amplitudes: - for index in selfamplitude.indexes: - if (not another.has(index)): - nomismatch = 0 - for selfsequence in self.sequence: - for index in selfsequence: - if (not another.has(index)): - nomismatch = 0 - - return nomismatch - - def canmerge(self,another): - """Returns 1 if another operator sequence can be merged to itself""" - - # do they have any index mismatch? - if (not self.hasnomismatch(another)): - return 0 - - # do they have the identical operator sequences? - for nsequence in range(len(self.sequence)): - selfsequence = self.sequence[nsequence] - anothersequence = another.sequence[nsequence] - for noperator in range(len(selfsequence)): - selfoperator = selfsequence[noperator] - anotheroperator = anothersequence[noperator] - if (not selfoperator.isidenticalto(anotheroperator)): - return 0 - - # do they have the summation indexes that do not differ by more than just permutation? - for selfindex in self.summation.indexes: - exist = 0 - for anotherindex in another.summation.indexes: - if (anotherindex.isidenticalto(selfindex)): - exist = 1 - if (not exist): - return 0 - - # do they have the amplitude indexes that do not differ by more than just permutation? - for namplitude in range(len(self.amplitudes)): - selfamplitude = self.amplitudes[namplitude].indexes - anotheramplitude = another.amplitudes[namplitude].indexes - for selfindex in selfamplitude: - exist = 0 - for anotherindex in anotheramplitude: - if (anotherindex.isidenticalto(selfindex)): - exist = 1 - if (not exist): - return 0 - - return 1 - - def merges(self,another): - """Merges another operator sequence to itself when possible""" - - # parity of a permutation can be computed as the product of parities of all pairwise permutations - parity = 1.0 - - # determine the parity for amplitudes - for namplitude in range(len(self.amplitudes)): - selfamplitude = self.amplitudes[namplitude] - anotheramplitude = another.amplitudes[namplitude] - for nselfindexa in range(len(selfamplitude.indexes)): - selfindexa = selfamplitude.indexes[nselfindexa] - for nselfindexb in range(len(selfamplitude.indexes)): - if (nselfindexb <= nselfindexa): - continue - selfindexb = selfamplitude.indexes[nselfindexb] - for nanotherindexa in range(len(anotheramplitude.indexes)): - anotherindexa = anotheramplitude.indexes[nanotherindexa] - if (anotherindexa.isidenticalto(selfindexa)): - for nanotherindexb in range(len(anotheramplitude.indexes)): - anotherindexb = anotheramplitude.indexes[nanotherindexb] - if (anotherindexb.isidenticalto(selfindexb)): - if (nanotherindexb < nanotherindexa): - parity = parity * (-1.0) - - self.factor.add(another.factor, parity) - - return self - - def swapoperators(self,indexa,indexb): - """Swap indexa and indexb everywhere they appear in self""" - - for nindex in range(len(self.summation.indexes)): - index = self.summation.indexes[nindex] - if (index.isidenticalto(indexa)): - self.summation.indexes[nindex] = indexb - elif (index.isidenticalto(indexb)): - self.summation.indexes[nindex] = indexa - - for namplitude in range(len(self.amplitudes)): - amplitude = self.amplitudes[namplitude] - for nindex in range(len(amplitude.indexes)): - index = amplitude.indexes[nindex] - if (index.isidenticalto(indexa)): - self.amplitudes[namplitude].indexes[nindex] = indexb - elif (index.isidenticalto(indexb)): - self.amplitudes[namplitude].indexes[nindex] = indexa - - for nsequence in range(len(self.sequence)): - sequence = self.sequence[nsequence] - for nindex in range(len(sequence)): - index = sequence[nindex] - if (index.isidenticalto(indexa)): - self.sequence[nsequence][nindex] = indexb - elif (index.isidenticalto(indexb)): - self.sequence[nsequence][nindex] = indexa - - return self - - def swapamplitudes(self,namplitudea,namplitudeb): - """Swap two amplitudes in self""" - - swap = copy.deepcopy(self.amplitudes[namplitudea]) - self.amplitudes[namplitudea] = copy.deepcopy(self.amplitudes[namplitudeb]) - self.amplitudes[namplitudeb] = copy.deepcopy(swap) - - return self - - def targetindexpermutation(self): - """Returns a list of all possible permutations and redundancy of target indexes of self""" - - # generate a target tensor - super = [] - sub = [] - for tensor in self.amplitudes: - for nindex in range(len(tensor.indexes)/2): - index = tensor.indexes[nindex] - common = 0 - if (self.summation): - for another in self.summation.indexes: - if (index.isidenticalto(another)): - common = 1 - if (not common): - super.append(tensor.indexes[nindex]) - for nindex in range(len(tensor.indexes)/2,len(tensor.indexes)): - index = tensor.indexes[nindex] - common = 0 - if (self.summation): - for another in self.summation.indexes: - if (index.isidenticalto(another)): - common = 1 - if (not common): - sub.append(tensor.indexes[nindex]) - - # permutation - result = ListOperatorSequences() - result.add(self.duplicate()) - for nsupera in range(len(super)-1): - result = result.targetsuperpermutation(nsupera) - for nsuba in range(len(sub)-1): - result = result.targetsubpermutation(nsuba) - for operatorsequence in result.list: - newsuper = [] - newsub = [] - for tensor in operatorsequence.amplitudes: - for nindex in range(len(tensor.indexes)/2): - index = tensor.indexes[nindex] - common = 0 - if (operatorsequence.summation): - for another in operatorsequence.summation.indexes: - if (index.isidenticalto(another)): - common = 1 - if (not common): - newsuper.append(tensor.indexes[nindex]) - for nindex in range(len(tensor.indexes)/2,len(tensor.indexes)): - index = tensor.indexes[nindex] - common = 0 - if (operatorsequence.summation): - for another in operatorsequence.summation.indexes: - if (index.isidenticalto(another)): - common = 1 - if (not common): - newsub.append(tensor.indexes[nindex]) - for ncoeff in range(len(operatorsequence.factor.coefficients)): - operatorsequence.factor.coefficients[ncoeff] = self.factor.coefficients[ncoeff] - newpermutation = newsuper + newsub + super + sub - if (operatorsequence.factor.permutations[ncoeff] == []): - operatorsequence.factor.permutations[ncoeff] = newpermutation - else: - operatorsequence.factor.permutations[ncoeff] = combinepermutations(newpermutation, operatorsequence.factor.permutations[ncoeff]) - return result - - def canonicalize(self): - """Reorder amplitudes and common indexes in the canonical order""" - # In canonical order, amplitudes are ordered in alphabetical then size-ascending order. - # Then same amplitudes are ordered in ascending order in target index labels. - # Then all common indexes (that are summation indexes) are renamed in the ascending order. - - another = self.duplicate() - - # reorder amplitudes - done = 0 - while (not done): - done = 1 - for namplitudea in range(len(another.amplitudes)): - for namplitudeb in range(len(another.amplitudes)): - if (namplitudea >= namplitudeb): - continue - amplitudea = another.amplitudes[namplitudea] - amplitudeb = another.amplitudes[namplitudeb] - if (amplitudea.isgreaterthan(amplitudeb,another)): - another.swapamplitudes(namplitudea,namplitudeb) - done = 0 - - # reorder indexes - for namplitude in range(len(another.amplitudes)): - amplitude = another.amplitudes[namplitude] - result = amplitude.canonicalize(another) - another.amplitudes[namplitude] = copy.deepcopy(result[0]) - parity = result[1] - another.factor.multiply(parity) - - # relabel summation indexes in the order of appearance - labelsinuse = [] - for amplitude in another.amplitudes: - for operator in amplitude.indexes: - if (not another.summation.hastheindex(operator)): - labelsinuse.append(operator.index) - for sequence in another.sequence: - for operator in sequence: - if (not another.summation.hastheindex(operator)): - labelsinuse.append(operator.index) - oldlabels = [] - newlabels = [] - newlabel = 0 - for amplitude in another.amplitudes: - for operator in amplitude.indexes: - if (another.summation.hastheindex(operator)): - if (operator.index not in oldlabels): - oldlabels.append(operator.index) - newlabel = newlabel + 1 - while (newlabel in labelsinuse): - newlabel = newlabel + 1 - newlabels.append(newlabel) - for operator in another.summation.indexes: - if (operator.index in oldlabels): - operator.index = newlabels[oldlabels.index(operator.index)] - for amplitude in another.amplitudes: - for operator in amplitude.indexes: - if (operator.index in oldlabels): - operator.index = newlabels[oldlabels.index(operator.index)] - for sequence in another.sequence: - for operator in sequence: - if (operator.index in oldlabels): - operator.index = newlabels[oldlabels.index(operator.index)] - - # reorder summation indexes - for nindexa in range(len(another.summation.indexes)): - indexa = another.summation.indexes[nindexa] - for nindexb in range(len(another.summation.indexes)): - indexb = another.summation.indexes[nindexb] - if (nindexa <= nindexb): - continue - if (indexa.index < indexb.index): - swap = another.summation.indexes[nindexa] - another.summation.indexes[nindexa] = copy.deepcopy(another.summation.indexes[nindexb]) - another.summation.indexes[nindexb] = copy.deepcopy(swap) - - return another - - def isacycliccontraction(self): - """Returns 1 if self is a cyclic contraction""" - ncontractions = 0 - for namplitudea in range(len(self.amplitudes)): - for namplitudeb in range(len(self.amplitudes)): - if (namplitudea > namplitudeb): - amplitudea = self.amplitudes[namplitudea] - amplitudeb = self.amplitudes[namplitudeb] - for operator in self.summation.indexes: - if (operator.isin(amplitudea.indexes) and operator.isin(amplitudeb.indexes)): - ncontractions = ncontractions + 1 - break - if (ncontractions > len(self.amplitudes) - 1): - return 1 - else: - return 0 - - def isdisconnected(self,withrespectto=[]): - """Returns 1 if disconnected; if (withrespectto) connectivity among the given amplitude types is tested""" - - if (self.alreadycontracted()): - - # make a connectedness table - connectedness = [0]*len(self.amplitudes) - connectedness[0] = 1 - for iteration in range(len(self.amplitudes)): - for namplitudea in range(len(self.amplitudes)): - if (connectedness[namplitudea] == 1): - amplitudea = self.amplitudes[namplitudea] - if ((withrespectto) and (amplitudea.type not in withrespectto)): - continue - for namplitudeb in range(len(self.amplitudes)): - if (connectedness[namplitudeb] == 0): - amplitudeb = self.amplitudes[namplitudeb] - if ((withrespectto) and (amplitudeb.type not in withrespectto)): - continue - - # see if they have at least one common index - exist = 0 - for indexa in amplitudea.indexes: - for indexb in amplitudeb.indexes: - if (indexa.isidenticalto(indexb)): - exist = 1 - if (exist): - connectedness[namplitudeb] = 1 - - if (0 not in connectedness): - # connected! - return 0 - else: - if (withrespectto): - for namplitudea in range(len(self.amplitudes)): - amplitudea = self.amplitudes[namplitudea] - if (amplitudea.type in withrespectto): - if (connectedness[namplitudea] == 0): - return 1 - return 0 - - else: - return 1 - - else: - return 0 - - def isunlinked(self): - """Returns 1 if unlinked""" - - if (not self.isdisconnected()): - return 0 - - for seed in range(len(self.amplitudes)): - # make a connectedness table - connectedness = [0]*len(self.amplitudes) - connectedness[seed] = 1 - for iteration in range(len(self.amplitudes)): - for namplitudea in range(len(self.amplitudes)): - if (connectedness[namplitudea] == 1): - amplitudea = self.amplitudes[namplitudea] - for namplitudeb in range(len(self.amplitudes)): - if (connectedness[namplitudeb] == 0): - amplitudeb = self.amplitudes[namplitudeb] - - # see if they have at least one common index - exist = 0 - for indexa in amplitudea.indexes: - for indexb in amplitudeb.indexes: - if (indexa.isidenticalto(indexb)): - exist = 1 - if (exist): - connectedness[namplitudeb] = 1 - - if (0 in connectedness): - # disconnected - closed = 1 - for namplitudeb in range(len(self.amplitudes)): - amplitudeb = self.amplitudes[namplitudeb] - if (connectedness[namplitudeb] == 1): - for indexa in amplitudeb.indexes: - if (not self.summation.hastheindex(indexa)): - closed = 0 - if (closed): - # disconnected & closed = unlinked - return 1 - - return 0 - - def iszero(self): - """True if the numerical factor is computationally zero""" - threshold = 1.0e-12 - zero = 1 - for coefficient in self.factor.coefficients: - if (abs(coefficient) > threshold): - zero = 0 - return zero - -class ListOperatorSequences: - - def __init__(self): - """Creates a list of operator sequence objects""" - self.list = [] - - def __str__(self): - """Prints the sequences of operator contractions""" - print("") - for line in self.show(): - print(line) - return"" - - def show(self): - """Returns a human-friendly string of the content""" - show = [] - for operatorsequence in self.list: - if (operatorsequence == "deleted"): - show.append("deleted") - else: - show.append(operatorsequence.show()) - return show - - def tex(self): - """Returns a LaTeX string of the content""" - show = [] - for noperatorsequence in range(len(self.list)): - operatorsequence = self.list[noperatorsequence] - if (operatorsequence != "deleted"): - if (noperatorsequence == 0): - show.append("\\begin{eqnarray}") - show.append(string.join(["&&",operatorsequence.tex(),"\\nonumber\\\\"],"")) - elif (noperatorsequence == len(self.list)-1): - show.append(string.join(["&&",operatorsequence.tex(),"\\nonumber"],"")) - show.append("\\end{eqnarray}") - else: - show.append(string.join(["&&",operatorsequence.tex(),"\\nonumber\\\\"],"")) - return show - - def duplicate(self): - """Makes a copy of itself""" - duplicate = ListOperatorSequences() - for operatorsequence in self.list: - duplicate.list.append(operatorsequence.duplicate()) - return duplicate - - def writetofile(self,filename): - """Writes the output to a given file""" - file = open(filename,"w") - for operatorsequence in self.list: - file.write(operatorsequence.show()) - file.write("\n") - - def appendtofile(self,filename): - """Writes the output to a given file""" - file = open(filename,"a") - for operatorsequence in self.list: - file.write(operatorsequence.show()) - file.write("\n") - - def add(self,newoperatorsequence): - """Adds a new operator sequence member to the list""" - self.list.append(newoperatorsequence) - - def join(self,another): - """Joins two list operator sequences""" - for operatorsequence in another.list: - self.list.append(operatorsequence) - - def performcontraction(self): - """Perform a contraction of the left-most operator""" - - # result will be a list of new operator sequence objects - result = ListOperatorSequences() - - # loop over operator sequences - for operatorsequence in self.list: - - # call performcontraction() - result.join(operatorsequence.performcontraction()) - - return result - - def simplifythreesub(self,verbose=0): - """Simplify the list by consolidating operator sequences using permutation of operators""" - - if (len(self.list) == 1): - return self - - # pick up a pair of operator sequences - for nsequencea in range(len(self.list)): -# if (verbose): -# print 'processing ',nsequencea,' / ',range(len(self.list)) - sequencea = self.list[nsequencea] - for nsequenceb in range(len(self.list)): - sequenceb = self.list[nsequenceb] - if (nsequenceb <= nsequencea): - continue - if (sequencea.hasthesameform(sequenceb)): - sequencec = sequencea.fullyrelabels(sequenceb) - if (sequencea.canmerge(sequencec)): - self.add(sequencea.merges(sequencec)) - # It is extremely important that the following two statements are executed in this order - del self.list[nsequenceb] - del self.list[nsequencea] - return self - elif (sequencea.hasnomismatch(sequencec)): - permutation = ListOperatorSequences() - permutation.add(sequencec) - # permutation of tensors - for namplitude in range(len(sequencec.amplitudes)): - permutation = permutation.amplitudepermutation(namplitude) - for sequenced in permutation.list: - if (sequencea.canmerge(sequenced)): - self.add(sequencea.merges(sequenced)) - # It is extremely important that the following two statements are executed in this order - del self.list[nsequenceb] - del self.list[nsequencea] - return self - # permutation of summation indexes - for noperator in range(len(sequencec.summation.indexes)): - permutation = permutation.operatorpermutation(noperator) - for sequenced in permutation.list: - if (sequencea.canmerge(sequenced)): - self.add(sequencea.merges(sequenced)) - # It is extremely important that the following two statements are executed in this order - del self.list[nsequenceb] - del self.list[nsequencea] - return self - - return self - - def simplifyfoursub(self,quick=0): - """Identify the permutation symmetry among the target indexes""" - - if (len(self.list) == 1): - return self - - # pick up a pair of operator sequences - for nsequencea in range(len(self.list)): - sequencea = self.list[nsequencea] - for nsequenceb in range(len(self.list)): - sequenceb = self.list[nsequenceb] - if (nsequenceb <= nsequencea): - continue - if (sequencea.hasthesameform(sequenceb)): - sequencec = sequencea.fullyrelabels(sequenceb) - if (sequencea.hasnomismatch(sequencec)): - permutation = sequencec.targetindexpermutation() - # permutation of target indexes - for sequenced in permutation.list: - if (sequencea.canmerge(sequenced)): - self.add(sequencea.merges(sequenced)) - # Important that the following two statements are executed in this order - del self.list[nsequenceb] - del self.list[nsequencea] - return self - if (quick): - continue - seed = ListOperatorSequences() - seed.add(sequencec) - # permutation of tensors - for namplitude in range(len(sequencec.amplitudes)): - seed = seed.amplitudepermutation(namplitude) - for noperator in range(len(sequencec.summation.indexes)): - seed = seed.operatorpermutation(noperator) - permutation = ListOperatorSequences() - for sequenced in seed.list: - permutation.join(sequenced.targetindexpermutation()) - for sequenced in permutation.list: - if (sequencea.canmerge(sequenced)): - self.add(sequencea.merges(sequenced)) - # It is extremely important that the following two statements are executed in this order - del self.list[nsequenceb] - del self.list[nsequencea] - return self - - return self - - def simplify(self,verbose=0): - """Call simplyone through four""" - #self.simplifyone(1) - if (self.containscycliccontractions()): - print(" ! Warning! a cyclic contraction is found") -# self.simplifythree(verbose) - self.simplifytwo(verbose) - # the following do not seem to affect the result, yet it costs enormous memory & time - # self.simplifyfour(1) - self = copy.deepcopy(self.deletezero()) - return self - - def simplifyone(self,verbose=0): - """Consolidate the identical operator sequences""" - if (len(self.list) == 0): - return self - if (verbose): - print(" ... canonicalizing the expressions") - self = self.canonicalize() - if (len(self.list) == 1): - return self - if (verbose): - print(" ... consolidating terms") - originallength = len(self.list) - # pick up a pair of operator sequences - for nsequencea in range(len(self.list)): - if (verbose): - if ((nsequencea/100)*100 == nsequencea): - print("simplifying:",nsequencea,"/",len(self.list)) - sequencea = self.list[nsequencea] - if (sequencea == "deleted"): - continue - for nsequenceb in range(len(self.list)): - sequenceb = self.list[nsequenceb] - if (nsequenceb <= nsequencea): - continue - if (sequenceb == "deleted"): - continue - if (sequencea.isidenticalto(sequenceb)): - sequencea.factor.add(sequenceb.factor,1) - self.list[nsequencea] = copy.deepcopy(sequencea) - self.list[nsequenceb] = "deleted" - numberofdeleted = self.list.count("deleted") - for dummy in range(numberofdeleted): - self.list.remove("deleted") - if (verbose): - print(" ... %d terms have been consolidated" %(originallength - len(self.list))) - print(" ... number of terms = %d" %(len(self.list))) - return self - - def simplifytwo(self,verbose=0): - """Identify the permutation symmetries of target indexes""" - if (len(self.list) == 0): - return self - self = self.canonicalize() - if (len(self.list) == 1): - return self - print(" ... identifying permutation symmetry among target indexes") - originallength = len(self.list) - # pick up a pair of operator sequences - for nsequencea in range(len(self.list)): - if (verbose): - if ((nsequencea/10)*10 == nsequencea): - print("permutation-simplifying:",nsequencea,"/",len(self.list)) - sequencea = self.list[nsequencea] - if (sequencea == "deleted"): - continue - for nsequenceb in range(len(self.list)): - if (nsequenceb <= nsequencea): - continue - sequenceb = self.list[nsequenceb] - if (sequenceb == "deleted"): - continue - if (sequencea.hasthesameform(sequenceb)): - permutation = sequenceb.targetindexpermutation() - permutation = permutation.canonicalize() - for sequencec in permutation.list: - if (sequencea.isidenticalto(sequencec)): - sequencea.factor.add(sequencec.factor,1) - self.list[nsequencea] = copy.deepcopy(sequencea) - self.list[nsequenceb] = "deleted" - break - numberofdeleted = self.list.count("deleted") - for dummy in range(numberofdeleted): - self.list.remove("deleted") - print(" ... %d terms have been consolidated" %(originallength - len(self.list))) - print(" ... number of terms = %d" %(len(self.list))) - return self - - def simplifythree(self,verbose=0): - """Aggressively consolidate identical terms""" - if (len(self.list) == 0): - return self - elif (len(self.list) == 1): - return self - if (verbose): - print(" ... aggressively consolidating terms") - done = 0 - iteration = 0 - originallength = len(self.list) - while (not done): - iteration = iteration + 1 - if (verbose): - print('iteration ',iteration,' number of terms ',len(self.list)) - beforesimplify = len(self.list) - self = self.simplifythreesub(verbose) - if (len(self.list) < beforesimplify): - done = 0 - else: - done = 1 - print(" ... %d terms have been consolidated" %(originallength - len(self.list))) - print(" ... number of terms = %d" %(len(self.list))) - return self - - def simplifyfour(self,verbose=0): - """Aggressively identify the permutation symmetries of target indexes""" - if (len(self.list) == 0): - return self - elif (len(self.list) == 1): - return self - if (verbose): - print(" ... aggressively identifying permutation symmetry among target indexes") - originallength = len(self.list) - # quick merge to reduce the number of terms - done = 0 - iteration = 0 - while (not done): - iteration = iteration + 1 - beforesimplify = len(self.list) - self = self.simplifyfoursub(1) - if (len(self.list) < beforesimplify): - done = 0 - else: - done = 1 - # more exhaustive merge - done = 0 - iteration = 0 - while (not done): - iteration = iteration + 1 - beforesimplify = len(self.list) - self = self.simplifyfoursub(0) - if (len(self.list) < beforesimplify): - done = 0 - else: - done = 1 - if (originallength - len(self.list) > 0): - print(" ... ***** warning *****") - print(" ... %d terms have been consolidated" %(originallength - len(self.list))) - print(" ... number of terms = %d" %(len(self.list))) - return self - - def performfullcontraction(self): - """Performs full contraction of a list of operator sequences and returns a list of tensor contractions""" - - # result will be a list of tensor contractions (operator sequence objects with empty operator sequence) - self = self.simplifyone() - result = ListOperatorSequences() - - # loop over operator sequences - for operatorsequence in self.list: - - # call performcontraction() - result.join(operatorsequence.performfullcontraction()) - - return result - - def operatorpermutation(self,noperatora=0): - """Return all possible permutation of operators in self""" - - result = ListOperatorSequences() - - for operatorsequence in self.list: - result.add(operatorsequence) - if (operatorsequence.summation.indexes): - operatora = operatorsequence.summation.indexes[noperatora] - for noperatorb in range(len(operatorsequence.summation.indexes)): - if (noperatorb <= noperatora): - continue - operatorb = operatorsequence.summation.indexes[noperatorb] - if (not operatora.issimilarto(operatorb)): - continue - permutation = operatorsequence.duplicate() - permutation.swapoperators(operatora,operatorb) - result.add(permutation) - - return result - - def amplitudepermutation(self,namplitudea=0): - """Return all possible permutation of amplitude in self""" - - result = ListOperatorSequences() - - for operatorsequence in self.list: - result.add(operatorsequence) - amplitudea = operatorsequence.amplitudes[namplitudea] - for namplitudeb in range(len(operatorsequence.amplitudes)): - if (namplitudeb <= namplitudea): - continue - amplitudeb = operatorsequence.amplitudes[namplitudeb] - if (amplitudea.type != amplitudeb.type): - continue - permutation = operatorsequence.duplicate() - permutation.swapamplitudes(namplitudea,namplitudeb) - result.add(permutation) - - return result - - def targetsuperpermutation(self,nsupera=0): - """Return all possible permutation of target super indexes in self""" - - result = ListOperatorSequences() - - for operatorsequence in self.list: - - super = [] - sub = [] - for tensor in operatorsequence.amplitudes: - for nindex in range(len(tensor.indexes)/2): - index = tensor.indexes[nindex] - common = 0 - if (operatorsequence.summation): - for another in operatorsequence.summation.indexes: - if (index.isidenticalto(another)): - common = 1 - if (not common): - super.append(tensor.indexes[nindex]) - for nindex in range(len(tensor.indexes)/2,len(tensor.indexes)): - index = tensor.indexes[nindex] - common = 0 - if (operatorsequence.summation): - for another in operatorsequence.summation.indexes: - if (index.isidenticalto(another)): - common = 1 - if (not common): - sub.append(tensor.indexes[nindex]) - - result.add(operatorsequence) - supera = super[nsupera] - for nsuperb in range(len(super)): - if (nsuperb <= nsupera): - continue - superb = super[nsuperb] - permutation = operatorsequence.duplicate() - permutation.swapoperators(supera,superb) - result.add(permutation) - - return result - - def targetsubpermutation(self,nsuba=0): - """Return all possible permutation of target sub indexes in self""" - - result = ListOperatorSequences() - - for operatorsequence in self.list: - - super = [] - sub = [] - for tensor in operatorsequence.amplitudes: - for nindex in range(len(tensor.indexes)/2): - index = tensor.indexes[nindex] - common = 0 - if (operatorsequence.summation): - for another in operatorsequence.summation.indexes: - if (index.isidenticalto(another)): - common = 1 - if (not common): - super.append(tensor.indexes[nindex]) - for nindex in range(len(tensor.indexes)/2,len(tensor.indexes)): - index = tensor.indexes[nindex] - common = 0 - if (operatorsequence.summation): - for another in operatorsequence.summation.indexes: - if (index.isidenticalto(another)): - common = 1 - if (not common): - sub.append(tensor.indexes[nindex]) - - result.add(operatorsequence) - suba = sub[nsuba] - for nsubb in range(len(sub)): - if (nsubb <= nsuba): - continue - subb = sub[nsubb] - permutation = operatorsequence.duplicate() - permutation.swapoperators(suba,subb) - result.add(permutation) - - return result - - def canonicalize(self): - """Reorder amplitudes and common indexes in the canonical order""" - - for noperatorsequence in range(len(self.list)): - operatorsequence = self.list[noperatorsequence] - self.list[noperatorsequence] = operatorsequence.canonicalize() - return self - - def deletedisconnected(self,withrespectto=[]): - """Deletes disconnected terms""" - - result = ListOperatorSequences() - - originallength = len(self.list) - - # for a fully contracted sequence ... - for noperatorsequence in range(len(self.list)): - operatorsequence = self.list[noperatorsequence] - if (not operatorsequence.isdisconnected(withrespectto)): - result.add(operatorsequence) - - newlength = len(result.list) - - print(" ... %d disconnected terms have been deleted" %(originallength - newlength)) - - return result - - def deleteunlinked(self): - """Deletes unlinked terms""" - - result = ListOperatorSequences() - - originallength = len(self.list) - - # for a fully contracted sequence ... - for noperatorsequence in range(len(self.list)): - operatorsequence = self.list[noperatorsequence] - if (not operatorsequence.isunlinked()): - result.add(operatorsequence) - - newlength = len(result.list) - - print(" ... %d unlinked terms have been deleted" %(originallength - newlength)) - - return result - - def containscycliccontractions(self): - """Returns 1 if self contains a cyclic contraction""" - for operatorsequence in self.list: - if (operatorsequence.isacycliccontraction()): - return 1 - return 0 - - def relabelamplitudes(self,old,new): - """Relabels amplitude""" - for noperatorsequence in range(len(self.list)): - operatorsequence = self.list[noperatorsequence] - for namplitude in range(len(operatorsequence.amplitudes)): - amplitude = operatorsequence.amplitudes[namplitude] - if (amplitude.type == old): - self.list[noperatorsequence].amplitudes[namplitude].type = copy.deepcopy(new) - return self - - def deletezero(self): - """Deletes computationally zero terms""" - - result = ListOperatorSequences() - - originallength = len(self.list) - - # for a fully contracted sequence ... - for noperatorsequence in range(len(self.list)): - operatorsequence = self.list[noperatorsequence] - if (not operatorsequence.iszero()): - result.add(operatorsequence) - - newlength = len(result.list) - - if (originallength != newlength): - print(" !!! WARNING !!! %d computationally zero terms have been deleted" %(originallength - newlength)) - - return result diff --git a/src/tce/splitfiles.py b/src/tce/splitfiles.py deleted file mode 100644 index 66ebdb8..0000000 --- a/src/tce/splitfiles.py +++ /dev/null @@ -1,31 +0,0 @@ -# Usage: python splitfiles.py < inputfile.F -# (c) All rights reserved by Battelle & Pacific Northwest Nat'l Lab (2002) -# $Id$ - -import sys - -source = sys.stdin.readlines() - -if (not source): - print("Usage: python splitfiles.py < inputfile.F") - -nfiles = 0 -filename = " " -filecontent = " " -for line in source: - if (line.find("SUBROUTINE") != -1): - if (nfiles): - file = open(filename+".F", "w") - for newline in filecontent: - file.write(newline) - filename = line[line.find("SUBROUTINE")+11:].split("(", 99999)[0] - print(filename+".o\\") - nfiles = nfiles + 1 - filecontent = [line] - else: - filecontent.append(line) -# don't forget to dump the last subroutine -file = open(filename+".F", "w") -for newline in filecontent: - file.write(newline) -print("Number of files generated:", nfiles) diff --git a/src/util/errquit.h b/src/util/errquit.h deleted file mode 100644 index 53cc291..0000000 --- a/src/util/errquit.h +++ /dev/null @@ -1,37 +0,0 @@ -#ifndef _ERRQUIT_H -#define _ERRQUIT_H -// UERR - Not yet assigned to a category -// UNKNOWN_ERR - Not yet assigned to a category -// MEM_ERR - Generic Memory error -// RTDB_ERR - Error in the Runtime Database -// INPUT_ERR - Error resulting from inproper user input -// CAPMIS_ERR - Features that have not been implemented yet -// BASIS_ERR - Error related to basis set -// GEOM_ERR - Error related to geometry -// MA_ERR - local memory error -// GA_ERR - global memory error -// INT_ERR - error related to integrals -// DISK_ERR - error in reading or writing from disk -// CALC_ERR - calculation failed to converge -// FMM_ERR - -// STACK_ERR - error in MA stack -// HEAP_ERR - error in MA heap -const int UERR = 0; -const int UNKNOWN_ERR = 0; -const int MEM_ERR = 10; -const int STACK_ERR = 11; -const int HEAP_ERR = 12; -const int RTDB_ERR = 20; -const int INPUT_ERR = 30; -const int CAPMIS_ERR = 40; -const int BASIS_ERR = 50; -const int GEOM_ERR = 60; -const int GA_ERR = 70; -const int MA_ERR = 80; -const int INT_ERR = 90; -const int DISK_ERR = 100; -const int CALC_ERR = 110; -const int FMM_ERR = 120; -// $Id$ - -#endif diff --git a/src/util/global.h b/src/util/global.h deleted file mode 100644 index 400ff13..0000000 --- a/src/util/global.h +++ /dev/null @@ -1,11 +0,0 @@ -#ifndef _GLOBAL_H -#define _GLOBAL_H - -const int MT_DBL = 8; -const int MT_INT = 4; - -int nodeid(); - -double *dbl_mb; - -#endif \ No newline at end of file diff --git a/src/util/itri.h b/src/util/itri.h new file mode 100644 index 0000000..e4bf5e6 --- /dev/null +++ b/src/util/itri.h @@ -0,0 +1,13 @@ +#ifndef _ITRI_H +#define _ITRI_H + +/* +c simple statement function for evaluating index into lower +c triangular packed array ... indices do not have to be ordered +c +c This file must be include immediately before the first executable +c statement +*/ + itri[i][j] = (max(i,j)*(max(i,j)-3))/2 + i + j; + +#endif // _ITRI_H \ No newline at end of file diff --git a/src/util/output.c b/src/util/output.c new file mode 100644 index 0000000..cb0b747 --- /dev/null +++ b/src/util/output.c @@ -0,0 +1,290 @@ +#include + +void output(double *z, int rowlow, int rowhi, int collow, int colhi, + int rowdim, int coldim, int nctl) { + +/*...................................................................... +c output prints a real*8 matrix in formatted form with numbered rows +c and columns. the input is as follows; +c matrix(*,*).........matrix to be output +c rowlow..............row number at which output is to begin +c rowhi...............row number at which output is to end +c collow..............column number at which output is to begin +c colhi...............column number at which output is to end +c rowdim..............row dimension of matrix(*,*) +c coldim..............column dimension of matrix(*,*) +c nctl................carriage control flag; 1 for single space +c 2 for double space +c 3 for triple space +c the parameters that follow matrix are all of type integer*4. the +c program is set up to handle 5 columns/page with a 1p5d24.15 format for +c the columns. if a different number of columns is required, change +c formats 1000 and 2000, and initialize kcol with the new number of +c columns. +c author; nelson h.f. beebe, quantum theory project, university of +c florida, gainesville +c....................................................................... +C$Id$*/ + int begin, kcol, nctl, i, j, last, k; + double zero = 0.0; + char asa[3][8] = {" ", "00000000", "--------"}; + char ctl, blank = ' '; + + kcol = 8; + if (rowhi < rowlow || colhi < collow) { + printf(" zero matrix\n"); + return; + } + + last = (colhi < collow + kcol - 1) ? colhi : collow + kcol - 1; + for (begin = collow; begin <= colhi; begin += kcol) { + for (i = begin; i <= last; i++) { + printf("%d ", i); + } + printf("\n"); + for (k = rowlow; k <= rowhi; k++) { + for (i = begin; i <= last; i++) { + if (z[k * rowdim + i] != zero) { + printf("%d ", k); + for (i = begin; i <= last; i++) { + printf("%f ", z[k * rowdim + i]); + } + printf("\n"); + break; + } + } + } + last = (last + kcol < colhi) ? last + kcol : colhi; + } +} + + subroutine zoutput (z,rowlow,rowhi,collow,colhi,rowdim,coldim, + $ nctl) +c....................................................................... +c output prints a complex*16 matrix in formatted form with numbered rows +c and columns. the input is as follows; +c matrix(*,*).........matrix to be output +c rowlow..............row number at which output is to begin +c rowhi...............row number at which output is to end +c collow..............column number at which output is to begin +c colhi...............column number at which output is to end +c rowdim..............row dimension of matrix(*,*) +c coldim..............column dimension of matrix(*,*) +c nctl................carriage control flag; 1 for single space +c 2 for double space +c 3 for triple space +c the parameters that follow matrix are all of type integer*4. the +c program is set up to handle 5 columns/page with a 1p5d24.15 format for +c the columns. if a different number of columns is required, change +c formats 1000 and 2000, and initialize kcol with the new number of +c columns. +c author; nelson h.f. beebe, quantum theory project, university of +c florida, gainesville +c....................................................................... +C$Id$ + implicit none + integer rowlow,rowhi,collow,colhi,rowdim,coldim,begin,kcol + integer nctl, i, j, last, k + double complex z(rowdim,coldim), zero + character*8 asa(3), ctl, blank +* character*8 column +* data column/'column' / + data asa/' ','00000000' , + 1 '--------' /,blank/' '/ + data kcol/8/ + data zero/0.d00/ + do 11 i=rowlow,rowhi + do 10 j=collow,colhi + if (z(i,j).ne.zero) go to 15 + 10 continue + 11 continue + write (6,3000) + 3000 format (/' zero matrix'/) + go to 3 + 15 continue + ctl = blank + if ((nctl.le.3).and.(nctl.gt.0)) ctl = asa(nctl) + if (rowhi.lt.rowlow) go to 3 + if (colhi.lt.collow) go to 3 + last = min(colhi,collow+kcol-1) + do 2 begin = collow,colhi,kcol +* write (6,1000) (column,i,i = begin,last) + write (6,1000) (i,i = begin,last) + do 1 k = rowlow,rowhi + do 4 i=begin,last + if (z(k,i).ne.zero) go to 5 + 4 continue + go to 1 + 5 write (6,2000) ctl,k,(z(k,i), i = begin,last) + 1 continue + last = min(last+kcol,colhi) + 2 continue + 3 return +* kcol = 4 +* 1000 format (/1h ,16x,3(a6,i3,2x),(a6,i3)) +* 2000 format (a1,3hrow,i4,2x,4f17.11) +* kcol = 8 +* +* if U like having rows and columns labelled with row and col +* use these +* +* 1000 format (/1h ,11x,7(a3,i3,3x),(a3,i3)) +* 2000 format (a1,'row',i4,1x,8f9.4) +c + 1000 format (/1h ,8x,7(' ',i3,3x),(' ',i3)) + 2000 format (a1,i4,1x,1p,16d9.2) + end +c + subroutine doutput (z,rowlow,rowhi,collow,colhi,rowdim,coldim, + $ nctl) +c....................................................................... +c output prints a real*8 matrix in formatted form with numbered rows +c and columns. the input is as follows; +c matrix(*,*).........matrix to be output +c rowlow..............row number at which output is to begin +c rowhi...............row number at which output is to end +c collow..............column number at which output is to begin +c colhi...............column number at which output is to end +c rowdim..............row dimension of matrix(*,*) +c coldim..............column dimension of matrix(*,*) +c nctl................carriage control flag; 1 for single space +c 2 for double space +c 3 for triple space +c the parameters that follow matrix are all of type integer*4. the +c program is set up to handle 5 columns/page with a 1p5d24.15 format for +c the columns. if a different number of columns is required, change +c formats 1000 and 2000, and initialize kcol with the new number of +c columns. +c author; nelson h.f. beebe, quantum theory project, university of +c florida, gainesville +c....................................................................... +C$Id$ + implicit none + integer rowlow,rowhi,collow,colhi,rowdim,coldim,begin,kcol + integer nctl, i, j, last, k + double precision z(rowdim,coldim), zero + character*8 asa(3), ctl, blank +* character*8 column +* data column/'column' / + data asa/' ','00000000' , + 1 '--------' /,blank/' '/ + data kcol/8/ + data zero/0.d00/ + do 11 i=rowlow,rowhi + do 10 j=collow,colhi + if (z(i,j).ne.zero) go to 15 + 10 continue + 11 continue + write (6,3000) + 3000 format (/' zero matrix'/) + go to 3 + 15 continue + ctl = blank + if ((nctl.le.3).and.(nctl.gt.0)) ctl = asa(nctl) + if (rowhi.lt.rowlow) go to 3 + if (colhi.lt.collow) go to 3 + last = min(colhi,collow+kcol-1) + do 2 begin = collow,colhi,kcol +* write (6,1000) (column,i,i = begin,last) + write (6,1000) (i,i = begin,last) + do 1 k = rowlow,rowhi + do 4 i=begin,last + if (z(k,i).ne.zero) go to 5 + 4 continue + go to 1 + 5 write (6,2000) ctl,k,(z(k,i), i = begin,last) + 1 continue + last = min(last+kcol,colhi) + 2 continue + 3 return +* kcol = 4 +* 1000 format (/1h ,16x,3(a6,i3,2x),(a6,i3)) +* 2000 format (a1,3hrow,i4,2x,4f17.11) +* kcol = 8 +* +* if U like having rows and columns labelled with row and col +* use these +* +* 1000 format (/1h ,11x,7(a3,i3,3x),(a3,i3)) +* 2000 format (a1,'row',i4,1x,8f9.4) +c + 1000 format (/1h ,8x,7(' ',i3,3x),(' ',i3)) + 2000 format (a1,i4,1x,1p,8d9.2) + end +c + subroutine ioutput (z,rowlow,rowhi,collow,colhi,rowdim,coldim, + $ nctl) +c....................................................................... +c output prints a real*8 matrix in formatted form with numbered rows +c and columns. the input is as follows; +c matrix(*,*).........matrix to be output +c rowlow..............row number at which output is to begin +c rowhi...............row number at which output is to end +c collow..............column number at which output is to begin +c colhi...............column number at which output is to end +c rowdim..............row dimension of matrix(*,*) +c coldim..............column dimension of matrix(*,*) +c nctl................carriage control flag; 1 for single space +c 2 for double space +c 3 for triple space +c the parameters that follow matrix are all of type integer*4. the +c program is set up to handle 5 columns/page with a 1p5d24.15 format for +c the columns. if a different number of columns is required, change +c formats 1000 and 2000, and initialize kcol with the new number of +c columns. +c author; nelson h.f. beebe, quantum theory project, university of +c florida, gainesville +c....................................................................... +C$Id$ + implicit none + integer rowlow,rowhi,collow,colhi,rowdim,coldim,begin,kcol + integer nctl, i, j, last, k + integer z(rowdim,coldim), zero + character*8 asa(3), ctl, blank +* character*8 column +* data column/'column' / + data asa/' ','00000000' , + 1 '--------' /,blank/' '/ + data kcol/8/ + data zero/0/ + do 11 i=rowlow,rowhi + do 10 j=collow,colhi + if (z(i,j).ne.zero) go to 15 + 10 continue + 11 continue + write (6,3000) + 3000 format (/' zero matrix'/) + go to 3 + 15 continue + ctl = blank + if ((nctl.le.3).and.(nctl.gt.0)) ctl = asa(nctl) + if (rowhi.lt.rowlow) go to 3 + if (colhi.lt.collow) go to 3 + last = min(colhi,collow+kcol-1) + do 2 begin = collow,colhi,kcol +* write (6,1000) (column,i,i = begin,last) + write (6,1000) (i,i = begin,last) + do 1 k = rowlow,rowhi + do 4 i=begin,last + if (z(k,i).ne.zero) go to 5 + 4 continue + go to 1 + 5 write (6,2000) ctl,k,(z(k,i), i = begin,last) + 1 continue + last = min(last+kcol,colhi) + 2 continue + 3 return +* kcol = 4 +* 1000 format (/1h ,16x,3(a6,i3,2x),(a6,i3)) +* 2000 format (a1,3hrow,i4,2x,4f17.11) +* kcol = 8 +* +* if U like having rows and columns labelled with row and col +* use these +* +* 1000 format (/1h ,11x,7(a3,i3,3x),(a3,i3)) +* 2000 format (a1,'row',i4,1x,8f9.4) +c + 1000 format (/1h ,8x,7(' ',i3,3x),(' ',i3)) + 2000 format (a1,i4,1x,8i9) + end \ No newline at end of file diff --git a/src/util/printlevels.h b/src/util/printlevels.h deleted file mode 100644 index 022270a..0000000 --- a/src/util/printlevels.h +++ /dev/null @@ -1,12 +0,0 @@ -#ifndef _PRINTLEVELS_H -#define _PRINTLEVELS_H - - const int print_none = 0; - const int print_low = 10; - const int print_medium = 20; - const int print_high = 30; - const int print_debug = 100; - const int print_default = print_medium; - const int print_never = 1000000; - -#endif \ No newline at end of file diff --git a/src/util/stdio.h b/src/util/stdio.h deleted file mode 100644 index 5c948b4..0000000 --- a/src/util/stdio.h +++ /dev/null @@ -1,56 +0,0 @@ -#ifndef _USER_STDIO_H -#define _USER_STDIO_H -//::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: -// NAME -// stdio -- define logical units for standard I/O -// -// REVISION -// $Id$ -// -// NOTES -// The common block must be initialized prior to using the I/O -// units. Currently the following points change these units: -// -// 1) Block data util_stdio_data [util_io.F] sets LuOut to 6 as a -// sensible default. -// -// 2) Function util_sgroup_set_ioname [util_sgroup.F] sets LuOut -// to a value based on the group number. -// -// 3) Function util_sgroup_unset_io [util_sgroup.F] closes LuOut. -// -// 4) Subroutine smd_group_set_io [smd_group.F] closes LuOut, -// resets it, and attaches it to a new file. -// -// 5) Subroutine smd_group_set_io_custom [smd_group.F] closes LuOut, -// resets it, and attaches it to a new file. -// -// 6) Subroutine smd_group_unset_io [smd_group.F] closes LuOut. -// -// This combination ensures that subgroup aware codes can arrange -// the I/O capabilities they need, while functionality that is -// not subgroup aware still works because of a proper default -// setting. -//::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: -// -// This way we do not have to worry about the -// initialization/termination -// - - char LuOut[511]; - -#endif -// -// A potentially useful tidbit: On Cray machines, units -// 100, 101, and 102 are always assigned to stdin, stdout, and -// stderr. They differ from 5, 6, and 0 in that they cannot be -// OPENed, and will not exist according to INQUIRE. Consequently, -// 100+ will _always_ correspond to the unix stdio streams regardless -// of what the application may do with 5/6/0 -// -// Also note that on Crays, all of these units are _assigned_ but not -// preconnected. That means if you try to call something like flush -// on a unit that you have not written to previously (implicitly -// opeining it), it causes a fatal error. - -#endif \ No newline at end of file diff --git a/src/util/util.h b/src/util/util.h index a7792aa..50c45a0 100644 --- a/src/util/util.h +++ b/src/util/util.h @@ -1,11 +1,6 @@ #ifndef _UTIL_H #define _UTIL_H - #include - #include "printlevels.h" - #include "util_maxlength.h" +double ddot(); - const int nw_max_path_len = 255; // Maximum path len -> posix standard is what? - const int nw_max_path_len = MAXLENGTH; // Maximum path len -> posix standard is what? - -#endif \ No newline at end of file +#endif // _UTIL_H \ No newline at end of file