diff --git a/.gitignore b/.gitignore index 259148f..0062803 100644 --- a/.gitignore +++ b/.gitignore @@ -1,32 +1,115 @@ +.vscode +bin/ +build/ +include/ +lib/ + +### C ### # Prerequisites *.d # Compiled Object files -*.slo -*.lo *.o +*.ko +*.elf *.obj +*.slo + +# Linker output +*.ilk +*.map +*.exp # Precompiled Headers *.gch *.pch -# Compiled Dynamic libraries -*.so -*.dylib +# Libraries *.dll - -# Fortran module files -*.mod -*.smod - -# Compiled Static libraries -*.lai -*.la -*.a +*.so +*.so.* +*.dylib *.lib +*.a +*.la +*.lo +*.lai # Executables *.exe -*.out +*.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 diff --git a/Makefile b/Makefile new file mode 100644 index 0000000..b65cd60 --- /dev/null +++ b/Makefile @@ -0,0 +1,40 @@ +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/src/Makefile b/src/Makefile new file mode 100644 index 0000000..7628ae5 --- /dev/null +++ b/src/Makefile @@ -0,0 +1,16 @@ + +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/getlibr.py b/src/basis/getlibr.py old mode 100644 new mode 100755 index c5aefbf..e8ae321 --- a/src/basis/getlibr.py +++ b/src/basis/getlibr.py @@ -1,26 +1,35 @@ -#!/usr/bin/env python3 +#!/usr/bin/python3 # This script downloads the basis set library data from www.basissetexchange.org # into the directory $NWCHEM_TOP/src/basis/libraries.bse -# to use, set the env. variable NWCHEM_BASIS_LIBRARY=$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() -for bas_name in all_bs: - #get version and list of elements - version_bs = md[bas_name]['latest_version'] - elements_list = md[bas_name]['versions'][version_bs]['elements'] +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") @@ -33,19 +42,38 @@ for bas_name in all_bs: 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 at '+today+'\n') - output_file.write('# '+bas_name+' version number '+version_bs+'\n') - output_file.write('# Description: '+md[bas_name]['description']+'\n') - output_file.write('# Role: '+md[bas_name]['role']+'\n') - output_file.write('# '+bse.get_references(bas_name,fmt='txt').replace('\n','\n# ')) - output_file.write('# \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) + 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 @@ -54,11 +82,22 @@ for bas_name in all_bs: bs_str=bs_str.replace("END","end") bs_str=bs_str.replace("PRINT","") element_str=bse.misc.compact_elements([element]) - bs_str=bs_str.replace("ao basis",element_str+"_"+bas_name) + 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) -print("end") + 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/data/amber_q/ABE.frg b/src/data/amber_q/ABE.frg new file mode 100644 index 0000000..1db6ccd --- /dev/null +++ b/src/data/amber_q/ABE.frg @@ -0,0 +1,45 @@ +# This is an automatically generated fragment file +# +$ABE + 20 1 1 0 +ABE + 1 C1 AC 3 0 0 1 1 -0.252626 0.000000 + 2 H1 H2 0 0 0 1 1 0.216755 0.000000 + 3 C2 CT 0 0 0 1 1 0.277475 0.000000 + 4 H2 H1 0 0 0 1 1 0.092812 0.000000 + 5 O2 OH 0 0 0 1 1 -0.608823 0.000000 + 6 HO2 HO 0 0 0 1 1 0.364969 0.000000 + 7 C3 CT 0 0 0 1 1 -0.146592 0.000000 + 82H3 HC 0 0 0 1 1 0.073592 0.000000 + 93H3 HC 0 0 0 1 1 0.073592 0.000000 + 10 C4 CT 0 0 0 1 1 0.153661 0.000000 + 11 H4 H1 0 0 0 1 1 0.042781 0.000000 + 12 O4 OH 0 0 0 1 1 -0.550610 0.000000 + 13 HO4 HO 0 0 0 1 1 0.362947 0.000000 + 14 C5 CT 0 0 0 1 1 0.114707 0.000000 + 15 H5 H1 0 0 0 1 1 0.062819 0.000000 + 16 OR OS 0 0 0 1 1 -0.276948 0.000000 + 17 C6 CT 0 0 0 1 1 -0.225880 0.000000 + 182H6 HC 0 0 0 1 1 0.075123 0.000000 + 193H6 HC 0 0 0 1 1 0.075123 0.000000 + 204H6 HC 0 0 0 1 1 0.075123 0.000000 + 1 2 + 1 3 + 1 16 + 3 4 + 3 5 + 3 7 + 5 6 + 7 8 + 7 9 + 7 10 + 10 11 + 10 12 + 10 14 + 12 13 + 14 15 + 14 16 + 14 17 + 17 18 + 17 19 + 17 20 diff --git a/src/data/amber_q/BNZ.frg b/src/data/amber_q/BNZ.frg new file mode 100644 index 0000000..39d8b1b --- /dev/null +++ b/src/data/amber_q/BNZ.frg @@ -0,0 +1,23 @@ +# Fragment definition for benzene +$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 new file mode 100644 index 0000000..be37cbc --- /dev/null +++ b/src/data/amber_q/BTH.frg @@ -0,0 +1,28 @@ +# 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 new file mode 100644 index 0000000..895e2d9 --- /dev/null +++ b/src/data/amber_q/BTH.sgm @@ -0,0 +1,129 @@ +# 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 new file mode 100644 index 0000000..5e0d4fe --- /dev/null +++ b/src/data/amber_q/BTO.frg @@ -0,0 +1,26 @@ +# 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 new file mode 100644 index 0000000..f404384 --- /dev/null +++ b/src/data/amber_q/BTO.sgm @@ -0,0 +1,115 @@ +# 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 new file mode 100644 index 0000000..e763e5f --- /dev/null +++ b/src/data/amber_q/BUT.frg @@ -0,0 +1,30 @@ +# 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 new file mode 100644 index 0000000..61066e1 --- /dev/null +++ b/src/data/amber_q/BUT.sgm @@ -0,0 +1,145 @@ +# 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 new file mode 100644 index 0000000..6dd05de --- /dev/null +++ b/src/data/amber_q/CA.frg @@ -0,0 +1,5 @@ +# 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 new file mode 100644 index 0000000..4c94153 --- /dev/null +++ b/src/data/amber_q/CTR.frg @@ -0,0 +1,13 @@ +# C-terminal cap fragment +# +$CTR + 6 1 1 0 +CTR + 1 C1 CT 0 0 0 1 1 -0.150000 0.000000 + 22H1 H1 0 0 0 1 1 0.050000 0.000000 + 33H1 H1 0 0 0 1 1 0.050000 0.000000 + 44H1 H1 0 0 0 1 1 0.050000 0.000000 + 5 N N 3 0 0 1 1 -0.415700 0.000000 + 6 H H 0 0 0 1 1 0.415700 0.000000 + 2 1 5 6 + 3 1 4 diff --git a/src/data/amber_q/Ca.sgm b/src/data/amber_q/Ca.sgm new file mode 100644 index 0000000..3d15ec2 --- /dev/null +++ b/src/data/amber_q/Ca.sgm @@ -0,0 +1,7 @@ +# This is an automatically generated segment file +# + 4.600000 + 1 0 0 0 0 0 1 1 + 0.000000 + 1Ca 0 0 0 1 1 + Ca 2.000000 0.000000 diff --git a/src/data/amber_q/DTT.frg b/src/data/amber_q/DTT.frg new file mode 100644 index 0000000..7c03306 --- /dev/null +++ b/src/data/amber_q/DTT.frg @@ -0,0 +1,92 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$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 new file mode 100644 index 0000000..e56f6ee --- /dev/null +++ b/src/data/amber_q/EAM.frg @@ -0,0 +1,24 @@ +# 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 new file mode 100644 index 0000000..eb416f1 --- /dev/null +++ b/src/data/amber_q/FUC.sgm @@ -0,0 +1,339 @@ +# 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 + 8 C21 0 1 0 1 1 + C 0.522110 60.000000 + 9 O21 0 0 0 1 1 + O -0.618400 50.000000 + 10 C22 0 0 0 1 1 + CT -0.185560 0.000000 + 112H22 0 0 0 1 1 + HC 0.061850 30.000000 + 123H22 0 0 0 1 1 + HC 0.061850 30.000000 + 134H22 0 0 0 1 1 + HC 0.061850 30.000000 + 14 C3 0 0 0 1 1 + CT -0.064040 70.000000 + 15 H3 0 0 0 1 1 + H1 0.197770 10.000000 + 16 O3 4 0 0 1 1 + OS -0.139340 60.000000 + 17 C4 0 0 0 1 1 + CT 0.089130 80.000000 + 18 H4 0 0 0 1 1 + H1 0.087350 80.000000 + 19 O4 0 0 0 1 1 + OH -0.574490 90.000000 + 20 HO4 0 0 0 1 1 + HO 0.371410 50.000000 + 21 C5 0 0 0 1 1 + CT 0.055220 20.000000 + 22 H5 0 0 0 1 1 + H1 0.028670 0.000000 + 23 C6 0 0 0 1 1 + CT -0.184120 10.000000 + 242H6 0 0 0 1 1 + HC 0.061370 40.000000 + 253H6 0 0 0 1 1 + HC 0.061370 40.000000 + 264H6 0 0 0 1 1 + HC 0.061370 40.000000 + 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 21 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 14 0 0 + 0.000000 0.00000E+00 + 8 6 7 0 0 + 0.000000 0.00000E+00 + 9 6 8 0 0 + 0.000000 0.00000E+00 + 10 8 9 0 0 + 0.000000 0.00000E+00 + 11 8 10 0 0 + 0.000000 0.00000E+00 + 12 10 11 0 0 + 0.000000 0.00000E+00 + 13 10 12 0 0 + 0.000000 0.00000E+00 + 14 10 13 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 17 18 0 0 + 0.000000 0.00000E+00 + 19 17 19 0 0 + 0.000000 0.00000E+00 + 20 17 21 0 0 + 0.000000 0.00000E+00 + 21 19 20 0 0 + 0.000000 0.00000E+00 + 22 21 22 0 0 + 0.000000 0.00000E+00 + 23 21 23 0 0 + 0.000000 0.00000E+00 + 24 23 24 0 0 + 0.000000 0.00000E+00 + 25 23 25 0 0 + 0.000000 0.00000E+00 + 26 23 26 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 21 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 14 0 0 + 0.000000 0.00000E+00 + 8 5 4 6 0 0 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0.000000 0.00000E+00 + 34 19 17 21 0 0 + 0.000000 0.00000E+00 + 35 17 19 20 0 0 + 0.000000 0.00000E+00 + 36 3 21 17 0 0 + 0.000000 0.00000E+00 + 37 3 21 22 0 0 + 0.000000 0.00000E+00 + 38 3 21 23 0 0 + 0.000000 0.00000E+00 + 39 17 21 22 0 0 + 0.000000 0.00000E+00 + 40 17 21 23 0 0 + 0.000000 0.00000E+00 + 41 22 21 23 0 0 + 0.000000 0.00000E+00 + 42 21 23 24 0 0 + 0.000000 0.00000E+00 + 43 21 23 25 0 0 + 0.000000 0.00000E+00 + 44 21 23 26 0 0 + 0.000000 0.00000E+00 + 45 24 23 25 0 0 + 0.000000 0.00000E+00 + 46 24 23 26 0 0 + 0.000000 0.00000E+00 + 47 25 23 26 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 21 0 0 + 0 0.000000 0.00000E+00 + 2 4 1 3 21 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 14 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 14 0 0 + 0 0.000000 0.00000E+00 + 9 1 3 21 17 0 0 + 0 0.000000 0.00000E+00 + 10 1 3 21 22 0 0 + 0 0.000000 0.00000E+00 + 11 1 3 21 23 0 0 + 0 0.000000 0.00000E+00 + 12 1 4 6 7 0 0 + 0 0.000000 0.00000E+00 + 13 1 4 6 8 0 0 + 0 0.000000 0.00000E+00 + 14 5 4 6 7 0 0 + 0 0.000000 0.00000E+00 + 15 5 4 6 8 0 0 + 0 0.000000 0.00000E+00 + 16 14 4 6 7 0 0 + 0 0.000000 0.00000E+00 + 17 14 4 6 8 0 0 + 0 0.000000 0.00000E+00 + 18 1 4 14 15 0 0 + 0 0.000000 0.00000E+00 + 19 1 4 14 16 0 0 + 0 0.000000 0.00000E+00 + 20 1 4 14 17 0 0 + 0 0.000000 0.00000E+00 + 21 5 4 14 15 0 0 + 0 0.000000 0.00000E+00 + 22 5 4 14 16 0 0 + 0 0.000000 0.00000E+00 + 23 5 4 14 17 0 0 + 0 0.000000 0.00000E+00 + 24 6 4 14 15 0 0 + 0 0.000000 0.00000E+00 + 25 6 4 14 16 0 0 + 0 0.000000 0.00000E+00 + 26 6 4 14 17 0 0 + 0 0.000000 0.00000E+00 + 27 4 6 8 9 0 0 + 0 0.000000 0.00000E+00 + 28 4 6 8 10 0 0 + 0 0.000000 0.00000E+00 + 29 7 6 8 9 0 0 + 0 0.000000 0.00000E+00 + 30 7 6 8 10 0 0 + 0 0.000000 0.00000E+00 + 31 6 8 10 11 0 0 + 0 0.000000 0.00000E+00 + 32 6 8 10 12 0 0 + 0 0.000000 0.00000E+00 + 33 6 8 10 13 0 0 + 0 0.000000 0.00000E+00 + 34 9 8 10 11 0 0 + 0 0.000000 0.00000E+00 + 35 9 8 10 12 0 0 + 0 0.000000 0.00000E+00 + 36 9 8 10 13 0 0 + 0 0.000000 0.00000E+00 + 37 4 14 17 18 0 0 + 0 0.000000 0.00000E+00 + 38 4 14 17 19 0 0 + 0 0.000000 0.00000E+00 + 39 4 14 17 21 0 0 + 0 0.000000 0.00000E+00 + 40 15 14 17 18 0 0 + 0 0.000000 0.00000E+00 + 41 15 14 17 19 0 0 + 0 0.000000 0.00000E+00 + 42 15 14 17 21 0 0 + 0 0.000000 0.00000E+00 + 43 16 14 17 18 0 0 + 0 0.000000 0.00000E+00 + 44 16 14 17 19 0 0 + 0 0.000000 0.00000E+00 + 45 16 14 17 21 0 0 + 0 0.000000 0.00000E+00 + 46 14 17 19 20 0 0 + 0 0.000000 0.00000E+00 + 47 18 17 19 20 0 0 + 0 0.000000 0.00000E+00 + 48 21 17 19 20 0 0 + 0 0.000000 0.00000E+00 + 49 14 17 21 3 0 0 + 0 0.000000 0.00000E+00 + 50 14 17 21 22 0 0 + 0 0.000000 0.00000E+00 + 51 14 17 21 23 0 0 + 0 0.000000 0.00000E+00 + 52 18 17 21 3 0 0 + 0 0.000000 0.00000E+00 + 53 18 17 21 22 0 0 + 0 0.000000 0.00000E+00 + 54 18 17 21 23 0 0 + 0 0.000000 0.00000E+00 + 55 19 17 21 3 0 0 + 0 0.000000 0.00000E+00 + 56 19 17 21 22 0 0 + 0 0.000000 0.00000E+00 + 57 19 17 21 23 0 0 + 0 0.000000 0.00000E+00 + 58 3 21 23 24 0 0 + 0 0.000000 0.00000E+00 + 59 3 21 23 25 0 0 + 0 0.000000 0.00000E+00 + 60 3 21 23 26 0 0 + 0 0.000000 0.00000E+00 + 61 17 21 23 24 0 0 + 0 0.000000 0.00000E+00 + 62 17 21 23 25 0 0 + 0 0.000000 0.00000E+00 + 63 17 21 23 26 0 0 + 0 0.000000 0.00000E+00 + 64 22 21 23 24 0 0 + 0 0.000000 0.00000E+00 + 65 22 21 23 25 0 0 + 0 0.000000 0.00000E+00 + 66 22 21 23 26 0 0 + 0 0.000000 0.00000E+00 + 1 4 8 6 7 0 0 + 0 0.000000 0.00000E+00 + 2 10 6 8 9 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/G31.frg b/src/data/amber_q/G31.frg new file mode 100644 index 0000000..3b28f5f --- /dev/null +++ b/src/data/amber_q/G31.frg @@ -0,0 +1,33 @@ +# This is an automatically generated fragment file +# +$G31 + 21 1 1 0 +G31 + 1 C1 AC 3 0 0 1 1 0.056660 0.000000 + 2 H1 H2 0 0 0 1 1 0.116313 0.000000 + 3 C2 CT 0 0 0 1 1 0.348685 0.000000 + 4 H2 H1 0 0 0 1 1 -0.005043 0.000000 + 5 O2 OH 0 0 0 1 1 -0.534391 0.000000 + 6 HO2 HO 0 0 0 1 1 0.282172 0.000000 + 7 C3 CT 0 0 0 1 1 0.491508 0.000000 + 8 H3 H1 0 0 0 1 1 -0.052923 0.000000 + 9 O3 OG 4 0 0 1 1 -0.362832 0.000000 + 10 C4 CT 0 0 0 1 1 -0.002668 0.000000 + 11 H4 H1 0 0 0 1 1 0.072986 0.000000 + 12 O4 OH 0 0 0 1 1 -0.694477 0.000000 + 13 HO4 HO 0 0 0 1 1 0.364249 0.000000 + 14 C5 CT 0 0 0 1 1 0.359572 0.000000 + 15 H5 H1 0 0 0 1 1 -0.059894 0.000000 + 16 OR OS 0 0 0 1 1 -0.469228 0.000000 + 17 C6 CT 0 0 0 1 1 0.410261 0.000000 + 182H6 H1 0 0 0 1 1 -0.002202 0.000000 + 193H6 H1 0 0 0 1 1 -0.002202 0.000000 + 20 O6 OH 0 0 0 1 1 -0.759579 0.000000 + 21 HO6 HO 0 0 0 1 1 0.443033 0.000000 + 1 3 7 10 14 16 1 + 2 1 + 4 3 5 6 + 8 7 9 + 11 10 12 13 + 15 14 17 20 21 + 18 17 19 diff --git a/src/data/amber_q/G61.frg b/src/data/amber_q/G61.frg new file mode 100644 index 0000000..cbaa48b --- /dev/null +++ b/src/data/amber_q/G61.frg @@ -0,0 +1,33 @@ +# This is an automatically generated fragment file +# +$G61 + 21 1 1 0 +G61 + 1 C1 AC 3 0 0 1 1 -0.082413 0.000000 + 2 H1 H2 0 0 0 1 1 0.149744 0.000000 + 3 C2 CT 0 0 0 1 1 0.518148 0.000000 + 4 H2 H1 0 0 0 1 1 -0.024679 0.000000 + 5 O2 OH 0 0 0 1 1 -0.727593 0.000000 + 6 HO2 HO 0 0 0 1 1 0.377372 0.000000 + 7 C3 CT 0 0 0 1 1 0.449012 0.000000 + 8 H3 H1 0 0 0 1 1 -0.115875 0.000000 + 9 O3 OH 0 0 0 1 1 -0.756429 0.000000 + 10 HO3 HO 0 0 0 1 1 0.432471 0.000000 + 11 C4 CT 0 0 0 1 1 0.483802 0.000000 + 12 H4 H1 0 0 0 1 1 -0.046401 0.000000 + 13 O4 OH 0 0 0 1 1 -0.846824 0.000000 + 14 HO4 HO 0 0 0 1 1 0.480784 0.000000 + 15 C5 CT 0 0 0 1 1 -0.030941 0.000000 + 16 H5 H1 0 0 0 1 1 -0.003503 0.000000 + 17 OR OS 0 0 0 1 1 -0.331900 0.000000 + 18 C6 CT 0 0 0 1 1 0.255276 0.000000 + 192H6 H1 0 0 0 1 1 0.017280 0.000000 + 203H6 H1 0 0 0 1 1 0.017280 0.000000 + 21 O6 OG 4 0 0 1 1 -0.214611 0.000000 + 1 3 7 11 15 17 1 + 2 1 + 4 3 5 6 + 8 7 9 10 + 12 11 13 14 + 16 15 18 21 + 19 18 20 diff --git a/src/data/amber_q/G64.frg b/src/data/amber_q/G64.frg new file mode 100644 index 0000000..34c1ff3 --- /dev/null +++ b/src/data/amber_q/G64.frg @@ -0,0 +1,32 @@ +# This is an automatically generated fragment file +# +$G64 + 20 1 1 0 +G64 + 1 C1 AC 3 0 0 1 1 0.175807 0.000000 + 2 H1 H2 0 0 0 1 1 0.073262 0.000000 + 3 C2 CT 0 0 0 1 1 0.591933 0.000000 + 4 H2 H1 0 0 0 1 1 -0.066911 0.000000 + 5 O2 OH 0 0 0 1 1 -0.640479 0.000000 + 6 HO2 HO 0 0 0 1 1 0.279817 0.000000 + 7 C3 CT 0 0 0 1 1 -0.345367 0.000000 + 8 H3 H1 0 0 0 1 1 0.112774 0.000000 + 9 O3 OH 0 0 0 1 1 -0.479863 0.000000 + 10 HO3 HO 0 0 0 1 1 0.294383 0.000000 + 11 C4 CT 0 0 0 1 1 0.481763 0.000000 + 12 H4 H1 0 0 0 1 1 0.130413 0.000000 + 13 O4 OS 4 0 0 1 1 -0.505731 0.000000 + 14 C5 CT 0 0 0 1 1 0.560113 0.000000 + 15 H5 H1 0 0 0 1 1 -0.208270 0.000000 + 16 OR OS 0 0 0 1 1 -0.708454 0.000000 + 17 C6 CT 0 0 0 1 1 0.400858 0.000000 + 182H6 H1 0 0 0 1 1 -0.005751 0.000000 + 193H6 H1 0 0 0 1 1 -0.005751 0.000000 + 20 O6 OG 5 0 0 1 1 -0.134546 0.000000 + 1 3 7 11 14 16 1 + 2 1 + 4 3 5 6 + 8 7 9 10 + 12 11 13 + 15 14 17 20 + 18 17 19 diff --git a/src/data/amber_q/GA1.frg b/src/data/amber_q/GA1.frg new file mode 100644 index 0000000..d814e38 --- /dev/null +++ b/src/data/amber_q/GA1.frg @@ -0,0 +1,49 @@ +# This is an automatically generated fragment file +# +$GA1 + 22 1 1 0 +GA1 + 1 C1 AC 3 0 0 1 1 -0.067884 0.000000 + 2 H1 H2 0 0 0 1 1 0.151312 0.000000 + 3 OR OS 0 0 0 1 1 -0.319184 0.000000 + 4 C2 CT 0 0 0 1 1 0.147069 0.000000 + 5 H2 H1 0 0 0 1 1 0.164883 0.000000 + 6 O2 OH 0 0 0 1 1 -0.636000 0.000000 + 7 HO2 HO 0 0 0 1 1 0.400609 0.000000 + 8 C3 CT 0 0 0 1 1 0.178265 0.000000 + 9 H3 H1 0 0 0 1 1 0.055354 0.000000 + 10 O3 OH 0 0 0 1 1 -0.637433 0.000000 + 11 HO3 HO 0 0 0 1 1 0.411140 0.000000 + 12 C4 CT 0 0 0 1 1 0.026886 0.000000 + 13 H4 H1 0 0 0 1 1 0.207370 0.000000 + 14 O4 OH 0 0 0 1 1 -0.641959 0.000000 + 15 HO4 HO 0 0 0 1 1 0.420772 0.000000 + 16 C5 CT 0 0 0 1 1 0.068030 0.000000 + 17 H5 H1 0 0 0 1 1 0.095612 0.000000 + 18 C6 CT 0 0 0 1 1 0.062660 0.000000 + 192H6 H1 0 0 0 1 1 0.077289 0.000000 + 203H6 H1 0 0 0 1 1 0.077289 0.000000 + 21 O6 OH 0 0 0 1 1 -0.677054 0.000000 + 22 HO6 HO 0 0 0 1 1 0.434974 0.000000 + 1 2 + 1 3 + 1 4 + 3 16 + 4 5 + 4 6 + 4 8 + 6 7 + 8 9 + 8 10 + 8 12 + 10 11 + 12 13 + 12 14 + 12 16 + 14 15 + 16 17 + 16 18 + 18 19 + 18 20 + 18 21 + 21 22 diff --git a/src/data/amber_q/GA2.frg b/src/data/amber_q/GA2.frg new file mode 100644 index 0000000..2b7f4e2 --- /dev/null +++ b/src/data/amber_q/GA2.frg @@ -0,0 +1,47 @@ +# This is an automatically generated fragment file +# +$GA2 + 21 1 1 0 +GA2 + 1 C1 AC 3 0 0 1 1 0.099978 0.000000 + 2 H1 H2 0 0 0 1 1 0.138270 0.000000 + 3 OR OS 0 0 0 1 1 -0.406195 0.000000 + 4 C2 CT 0 0 0 1 1 0.089663 0.000000 + 5 H2 H1 0 0 0 1 1 0.135805 0.000000 + 6 O2 OG 4 0 0 1 1 -0.238542 0.000000 + 7 C3 CT 0 0 0 1 1 0.033403 0.000000 + 8 H3 H1 0 0 0 1 1 0.187600 0.000000 + 9 O3 OH 0 0 0 1 1 -0.643404 0.000000 + 10 HO3 HO 0 0 0 1 1 0.440276 0.000000 + 11 C4 CT 0 0 0 1 1 0.068168 0.000000 + 12 H4 H1 0 0 0 1 1 0.135844 0.000000 + 13 O4 OH 0 0 0 1 1 -0.642604 0.000000 + 14 HO4 HO 0 0 0 1 1 0.411897 0.000000 + 15 C5 CT 0 0 0 1 1 0.012908 0.000000 + 16 H5 H1 0 0 0 1 1 0.129065 0.000000 + 17 C6 CT 0 0 0 1 1 0.269049 0.000000 + 182H6 H1 0 0 0 1 1 0.039234 0.000000 + 193H6 H1 0 0 0 1 1 0.039234 0.000000 + 20 O6 OH 0 0 0 1 1 -0.708152 0.000000 + 21 HO6 HO 0 0 0 1 1 0.408503 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 + 20 21 diff --git a/src/data/amber_q/GA3.frg b/src/data/amber_q/GA3.frg new file mode 100644 index 0000000..09962af --- /dev/null +++ b/src/data/amber_q/GA3.frg @@ -0,0 +1,65 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$GA3 + 29 1 1 0 +GA3 + 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 0.020000 0.000000 + 5 H2 H1 0 0 0 1 1 0.050000 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 OG 4 0 0 1 1 -0.300000 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 5 0 0 1 1 -0.300000 0.000000 + 12 C5 CT 0 0 0 1 1 0.250000 0.000000 + 13 H5 H1 0 0 0 1 1 0.050000 0.000000 + 14 C6 CT 0 0 0 1 1 0.200000 0.000000 + 152H6 H1 0 0 0 1 1 0.050000 0.000000 + 163H6 H1 0 0 0 1 1 0.050000 0.000000 + 17 O6 OH 0 0 0 1 1 -0.490000 0.000000 + 18 HO6 HO 0 0 0 1 1 0.190000 0.000000 + 19 N N 0 0 0 1 1 -0.410000 0.000000 + 20 HN H 0 0 0 1 1 0.270000 0.000000 + 21 CA CT 0 0 0 1 1 0.020000 0.000000 + 22 HA H1 0 0 0 1 1 0.050000 0.000000 + 23 CB CT 0 0 0 1 1 -0.150000 0.000000 + 242HB HC 0 0 0 1 1 0.050000 0.000000 + 253HB HC 0 0 0 1 1 0.050000 0.000000 + 264HB HC 0 0 0 1 1 0.050000 0.000000 + 27 C C 0 1 0 1 1 0.800000 0.000000 + 28 OC O2 0 0 0 1 1 -0.900000 0.000000 + 29 O O2 0 0 0 1 1 -0.900000 0.000000 + 1 2 + 1 3 + 1 4 + 3 12 + 4 5 + 4 6 + 4 19 + 6 7 + 6 8 + 6 9 + 9 10 + 9 11 + 9 12 + 12 13 + 12 14 + 14 15 + 14 16 + 14 17 + 17 18 + 19 20 + 19 21 + 21 22 + 21 23 + 21 27 + 23 24 + 23 25 + 23 26 + 27 28 + 27 29 diff --git a/src/data/amber_q/GA3.sgm b/src/data/amber_q/GA3.sgm new file mode 100644 index 0000000..7c8b7f7 --- /dev/null +++ b/src/data/amber_q/GA3.sgm @@ -0,0 +1,383 @@ +# This is an automatically generated segment file +# + 4.600000 + 29 29 53 77 1 0 1 1 + 0.000000 + 1 C1 3 0 0 1 1 + AC 0.038921 0.000000 + 2 H1 0 0 0 1 1 + H2 0.186521 0.000000 + 3 OR 0 0 0 1 1 + OS -0.369500 0.000000 + 4 C2 0 0 0 1 1 + CT 0.088495 0.000000 + 5 H2 0 0 0 1 1 + H1 0.128159 0.000000 + 6 C3 0 0 0 1 1 + CT -0.003142 0.000000 + 7 H3 0 0 0 1 1 + H1 0.070396 0.000000 + 8 O3 4 0 0 1 1 + OG -0.202001 0.000000 + 9 C4 0 0 0 1 1 + CT 0.054364 0.000000 + 10 H4 0 0 0 1 1 + H1 0.123615 0.000000 + 11 O4 5 0 0 1 1 + OG -0.141163 0.000000 + 12 C5 0 0 0 1 1 + CT 0.132859 0.000000 + 13 H5 0 0 0 1 1 + H1 0.042566 0.000000 + 14 C6 0 0 0 1 1 + CT 0.015802 0.000000 + 152H6 0 0 0 1 1 + H1 0.084992 0.000000 + 163H6 0 0 0 1 1 + H1 0.084992 0.000000 + 17 O6 0 0 0 1 1 + OH -0.590914 0.000000 + 18 HO6 0 0 0 1 1 + HO 0.367747 0.000000 + 19 N 0 0 0 1 1 + N -0.492386 0.000000 + 20 HN 0 0 0 1 1 + H 0.238725 0.000000 + 21 CA 0 0 0 1 1 + CT 0.086698 0.000000 + 22 HA 0 0 0 1 1 + H1 0.054254 0.000000 + 23 CB 0 0 0 1 1 + CT -0.300000 0.000000 + 242HB 0 0 0 1 1 + HC 0.100000 0.000000 + 253HB 0 0 0 1 1 + HC 0.100000 0.000000 + 264HB 0 0 0 1 1 + HC 0.100000 0.000000 + 27 C 0 1 0 1 1 + C 0.586128 0.000000 + 28 OC 0 0 0 1 1 + O2 -0.793064 0.000000 + 29 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 3 12 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 19 0 0 + 0.000000 0.00000E+00 + 8 6 7 0 0 + 0.000000 0.00000E+00 + 9 6 8 0 0 + 0.000000 0.00000E+00 + 10 6 9 0 0 + 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0.000000 0.00000E+00 + 73 19 21 27 29 0 0 + 0 0.000000 0.00000E+00 + 74 22 21 27 28 0 0 + 0 0.000000 0.00000E+00 + 75 22 21 27 29 0 0 + 0 0.000000 0.00000E+00 + 76 23 21 27 28 0 0 + 0 0.000000 0.00000E+00 + 77 23 21 27 29 0 0 + 0 0.000000 0.00000E+00 + 1 21 28 27 29 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/GAL.frg b/src/data/amber_q/GAL.frg new file mode 100644 index 0000000..2f8dd37 --- /dev/null +++ b/src/data/amber_q/GAL.frg @@ -0,0 +1,47 @@ +# This is an automatically generated fragment file +# +$GAL + 21 1 1 0 +GAL + 1 C1 AC 3 0 0 1 1 -0.181679 0.000000 + 2 H1 H2 0 0 0 1 1 0.235104 0.000000 + 3 C2 CT 0 0 0 1 1 0.036346 0.000000 + 4 H2 H1 0 0 0 1 1 0.149332 0.000000 + 5 O2 OH 0 0 0 1 1 -0.590556 0.000000 + 6 HO2 HO 0 0 0 1 1 0.396247 0.000000 + 7 C3 CT 0 0 0 1 1 0.021948 0.000000 + 8 H3 H1 0 0 0 1 1 0.115040 0.000000 + 9 O3 OG 4 0 0 1 1 -0.113637 0.000000 + 10 C4 CT 0 0 0 1 1 -0.012852 0.000000 + 11 H4 H1 0 0 0 1 1 0.117350 0.000000 + 12 O4 OH 0 0 0 1 1 -0.571279 0.000000 + 13 HO4 HO 0 0 0 1 1 0.390331 0.000000 + 14 C5 CT 0 0 0 1 1 0.073483 0.000000 + 15 H5 H1 0 0 0 1 1 0.115195 0.000000 + 16 OR OS 0 0 0 1 1 -0.218482 0.000000 + 17 C6 CT 0 0 0 1 1 0.043377 0.000000 + 182H6 H1 0 0 0 1 1 0.094261 0.000000 + 193H6 H1 0 0 0 1 1 0.094261 0.000000 + 20 O6 OH 0 0 0 1 1 -0.568221 0.000000 + 21 HO6 HO 0 0 0 1 1 0.374431 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 + 20 21 diff --git a/src/data/amber_q/GAO.frg b/src/data/amber_q/GAO.frg new file mode 100644 index 0000000..4b41f1e --- /dev/null +++ b/src/data/amber_q/GAO.frg @@ -0,0 +1,45 @@ +# This is an automatically generated fragment file +# +$GAO + 29 1 1 0 +GAO + 1 C1 AC 3 0 0 1 1 -0.234052 0.000000 + 2 H1 H2 0 0 0 1 1 0.268381 0.000000 + 3 C2 CT 0 0 0 1 1 0.924229 0.000000 + 4 H2 H1 0 0 0 1 1 -0.165925 0.000000 + 5 N2 N 0 1 0 1 1 -0.885282 0.000000 + 6 HN2 H 0 0 0 1 1 0.397483 0.000000 + 7 C3 CT 0 0 0 1 1 0.522208 0.000000 + 8 H3 H1 0 0 0 1 1 -0.059589 0.000000 + 9 O3 OH 0 0 0 1 1 -0.361908 0.000000 + 10 HO3 HO 0 0 0 1 1 -0.304261 0.000000 + 11 C4 CT 0 0 0 1 1 -0.034542 0.000000 + 12 H4 H1 0 0 0 1 1 0.001235 0.000000 + 13 O4 OH 0 0 0 1 1 -0.744863 0.000000 + 14 HO4 HO 0 0 0 1 1 0.461838 0.000000 + 15 C5 CT 0 0 0 1 1 0.666083 0.000000 + 16 H5 H1 0 0 0 1 1 -0.125322 0.000000 + 17 O5 OH 0 0 0 1 1 -0.787861 0.000000 + 18 HO5 HO 0 0 0 1 1 0.426138 0.000000 + 19 C6 CT 0 0 0 1 1 0.430396 0.000000 + 202H6 H1 0 0 0 1 1 -0.101465 0.000000 + 213H6 H1 0 0 0 1 1 -0.062752 0.000000 + 22 O6 OH 0 0 0 1 1 -0.739757 0.000000 + 23 HO6 HO 0 0 0 1 1 0.410000 0.000000 + 24 C7 C 0 0 0 1 1 0.752726 0.000000 + 25 O7 O 0 0 0 1 1 -0.693025 0.000000 + 26 C8 CT 0 0 0 1 1 -0.157396 0.000000 + 272H8 H1 0 0 0 1 1 0.065761 0.000000 + 283H8 H1 0 0 0 1 1 0.065761 0.000000 + 294H8 H1 0 0 0 1 1 0.065761 0.000000 + 1 3 7 11 15 19 22 23 + 2 1 + 6 5 + 4 3 5 24 26 29 + 8 7 9 10 + 12 11 13 14 + 16 15 17 18 + 20 19 21 + 25 24 + 27 26 28 + diff --git a/src/data/amber_q/GC1.frg b/src/data/amber_q/GC1.frg new file mode 100644 index 0000000..d3a181b --- /dev/null +++ b/src/data/amber_q/GC1.frg @@ -0,0 +1,45 @@ +# This is an automatically generated fragment file +# +$GC1 + 20 1 1 0 +GC1 + 1 OR OS 0 0 0 1 1 -0.436730 0.000000 + 2 C1 AC 3 0 0 1 1 0.431092 0.000000 + 3 H1 H2 0 0 0 1 1 0.016247 0.000000 + 4 C2 CT 0 0 0 1 1 -0.182335 0.000000 + 5 H2 H1 0 0 0 1 1 0.149573 0.000000 + 6 N2 N 4 1 0 1 1 -0.341393 0.000000 + 7 HN H 0 0 0 1 1 0.236348 0.000000 + 8 C3 CT 0 0 0 1 1 0.081645 0.000000 + 9 H3 H1 0 0 0 1 1 0.037446 0.000000 + 10 O3 OS 5 0 0 1 1 -0.183535 0.000000 + 11 C4 CT 0 0 0 1 1 0.099460 0.000000 + 12 H4 H1 0 0 0 1 1 0.152421 0.000000 + 13 O4 OH 0 0 0 1 1 -0.675942 0.000000 + 14 HO HO 0 0 0 1 1 0.461259 0.000000 + 15 C5 CT 0 0 0 1 1 0.105993 0.000000 + 16 H5 H1 0 0 0 1 1 -0.010713 0.000000 + 17 C6 CT 0 0 0 1 1 0.149829 0.000000 + 182H6 H1 0 0 0 1 1 0.054121 0.000000 + 193H6 H1 0 0 0 1 1 0.054121 0.000000 + 20 O6 OG 6 0 0 1 1 -0.198907 0.000000 + 1 2 + 1 15 + 2 3 + 2 4 + 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/GC2.frg b/src/data/amber_q/GC2.frg new file mode 100644 index 0000000..5ca78e3 --- /dev/null +++ b/src/data/amber_q/GC2.frg @@ -0,0 +1,41 @@ +# This is an automatically generated fragment file +# +$GC2 + 18 1 1 0 +GC2 + 1 C1 AC 3 0 0 1 1 -0.132719 0.000000 + 2 H1 H2 0 0 0 1 1 0.163584 0.000000 + 3 OR OS 0 0 0 1 1 -0.201045 0.000000 + 4 C5 CT 0 0 0 1 1 -0.029468 0.000000 + 5 H5 H1 0 0 0 1 1 0.155377 0.000000 + 6 C6 CT 0 0 0 1 1 -0.048733 0.000000 + 72H6 H1 0 0 0 1 1 0.172392 0.000000 + 83H6 H1 0 0 0 1 1 0.172392 0.000000 + 9 O6 OG 4 0 0 1 1 -0.319684 0.000000 + 10 C4 CT 5 0 0 1 1 -0.205854 0.000000 + 11 H4 H1 0 0 0 1 1 0.232203 0.000000 + 12 C3 CT 0 0 0 1 1 0.142364 0.000000 + 13 H3 H1 0 0 0 1 1 0.127683 0.000000 + 14 O3 OS 6 0 0 1 1 -0.328735 0.000000 + 15 C2 CT 0 0 0 1 1 0.037713 0.000000 + 16 H2 H1 0 0 0 1 1 0.186171 0.000000 + 17 N2 N 7 1 0 1 1 -0.494259 0.000000 + 18 HN H 0 0 0 1 1 0.370618 0.000000 + 1 2 + 1 3 + 1 15 + 3 4 + 4 5 + 4 6 + 4 10 + 6 7 + 6 8 + 6 9 + 10 11 + 10 12 + 12 13 + 12 14 + 12 15 + 15 16 + 15 17 + 17 18 diff --git a/src/data/amber_q/GC2.sgm b/src/data/amber_q/GC2.sgm new file mode 100644 index 0000000..888016f --- /dev/null +++ b/src/data/amber_q/GC2.sgm @@ -0,0 +1,229 @@ +# This is an automatically generated segment file +# + 4.600000 + 18 18 32 44 0 0 1 1 + 0.000000 + 1 C1 3 0 0 1 1 + AC 0.230198 0.000000 + 2 H1 0 0 0 1 1 + H2 0.144196 0.000000 + 3 OR 0 0 0 1 1 + OS -0.353085 0.000000 + 4 C5 0 0 0 1 1 + CT -0.295341 0.000000 + 5 H5 0 0 0 1 1 + H1 0.274167 0.000000 + 6 C6 0 0 0 1 1 + CT 0.072517 0.000000 + 72H6 0 0 0 1 1 + H1 0.085401 0.000000 + 83H6 0 0 0 1 1 + H1 0.085401 0.000000 + 9 O6 4 0 0 1 1 + OG -0.234560 0.000000 + 10 C4 5 0 0 1 1 + CT 0.239914 0.000000 + 11 H4 0 0 0 1 1 + H1 0.212404 0.000000 + 12 C3 0 0 0 1 1 + CT -0.128330 0.000000 + 13 H3 0 0 0 1 1 + H1 0.011847 0.000000 + 14 O3 6 0 0 1 1 + OS -0.142412 0.000000 + 15 C2 0 0 0 1 1 + CT -0.038942 0.000000 + 16 H2 0 0 0 1 1 + H1 0.160070 0.000000 + 17 N2 7 1 0 1 1 + N -0.708636 0.000000 + 18 HN 0 0 0 1 1 + H 0.385191 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 1 15 0 0 + 0.000000 0.00000E+00 + 4 3 4 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 10 0 0 + 0.000000 0.00000E+00 + 8 6 7 0 0 + 0.000000 0.00000E+00 + 9 6 8 0 0 + 0.000000 0.00000E+00 + 10 6 9 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 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 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 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 2 1 15 0 0 + 0.000000 0.00000E+00 + 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0.000000 0.00000E+00 + 29 12 15 16 0 0 + 0.000000 0.00000E+00 + 30 12 15 17 0 0 + 0.000000 0.00000E+00 + 31 16 15 17 0 0 + 0.000000 0.00000E+00 + 32 15 17 18 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 2 15 1 3 4 0 0 + 0 0.000000 0.00000E+00 + 3 2 1 15 12 0 0 + 0 0.000000 0.00000E+00 + 4 2 1 15 16 0 0 + 0 0.000000 0.00000E+00 + 5 2 1 15 17 0 0 + 0 0.000000 0.00000E+00 + 6 3 1 15 12 0 0 + 0 0.000000 0.00000E+00 + 7 3 1 15 16 0 0 + 0 0.000000 0.00000E+00 + 8 3 1 15 17 0 0 + 0 0.000000 0.00000E+00 + 9 1 3 4 5 0 0 + 0 0.000000 0.00000E+00 + 10 1 3 4 6 0 0 + 0 0.000000 0.00000E+00 + 11 1 3 4 10 0 0 + 0 0.000000 0.00000E+00 + 12 3 4 6 7 0 0 + 0 0.000000 0.00000E+00 + 13 3 4 6 8 0 0 + 0 0.000000 0.00000E+00 + 14 3 4 6 9 0 0 + 0 0.000000 0.00000E+00 + 15 5 4 6 7 0 0 + 0 0.000000 0.00000E+00 + 16 5 4 6 8 0 0 + 0 0.000000 0.00000E+00 + 17 5 4 6 9 0 0 + 0 0.000000 0.00000E+00 + 18 10 4 6 7 0 0 + 0 0.000000 0.00000E+00 + 19 10 4 6 8 0 0 + 0 0.000000 0.00000E+00 + 20 10 4 6 9 0 0 + 0 0.000000 0.00000E+00 + 21 3 4 10 11 0 0 + 0 0.000000 0.00000E+00 + 22 3 4 10 12 0 0 + 0 0.000000 0.00000E+00 + 23 5 4 10 11 0 0 + 0 0.000000 0.00000E+00 + 24 5 4 10 12 0 0 + 0 0.000000 0.00000E+00 + 25 6 4 10 11 0 0 + 0 0.000000 0.00000E+00 + 26 6 4 10 12 0 0 + 0 0.000000 0.00000E+00 + 27 4 10 12 13 0 0 + 0 0.000000 0.00000E+00 + 28 4 10 12 14 0 0 + 0 0.000000 0.00000E+00 + 29 4 10 12 15 0 0 + 0 0.000000 0.00000E+00 + 30 11 10 12 13 0 0 + 0 0.000000 0.00000E+00 + 31 11 10 12 14 0 0 + 0 0.000000 0.00000E+00 + 32 11 10 12 15 0 0 + 0 0.000000 0.00000E+00 + 33 10 12 15 1 0 0 + 0 0.000000 0.00000E+00 + 34 10 12 15 16 0 0 + 0 0.000000 0.00000E+00 + 35 10 12 15 17 0 0 + 0 0.000000 0.00000E+00 + 36 13 12 15 1 0 0 + 0 0.000000 0.00000E+00 + 37 13 12 15 16 0 0 + 0 0.000000 0.00000E+00 + 38 13 12 15 17 0 0 + 0 0.000000 0.00000E+00 + 39 14 12 15 1 0 0 + 0 0.000000 0.00000E+00 + 40 14 12 15 16 0 0 + 0 0.000000 0.00000E+00 + 41 14 12 15 17 0 0 + 0 0.000000 0.00000E+00 + 42 1 15 17 18 0 0 + 0 0.000000 0.00000E+00 + 43 12 15 17 18 0 0 + 0 0.000000 0.00000E+00 + 44 16 15 17 18 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/GC3.sgm b/src/data/amber_q/GC3.sgm new file mode 100644 index 0000000..096cf96 --- /dev/null +++ b/src/data/amber_q/GC3.sgm @@ -0,0 +1,275 @@ +# This is an automatically generated segment file +# + 4.600000 + 21 21 37 56 0 0 1 1 + 0.000000 + 1 OR 0 0 0 1 1 + OS -0.353085 0.000000 + 2 C1 3 0 0 1 1 + AC 0.230198 0.000000 + 3 H1 0 0 0 1 1 + H2 0.216303 0.000000 + 4 C2 0 0 0 1 1 + CT -0.038942 0.000000 + 5 H2 0 0 0 1 1 + H1 0.160070 0.000000 + 6 N2 4 1 0 1 1 + N -0.708636 0.000000 + 7 HN 0 0 0 1 1 + H 0.385191 0.000000 + 8 C3 0 0 0 1 1 + CT -0.128330 0.000000 + 9 H3 0 0 0 1 1 + H1 0.011847 0.000000 + 10 O3 0 0 0 1 1 + OH -0.142412 0.000000 + 11 HO3 0 0 0 1 1 + HO 0.128828 0.000000 + 12 C4 0 0 0 1 1 + CT 0.239914 0.000000 + 13 H4 0 0 0 1 1 + H1 0.212404 0.000000 + 14 O4 0 0 0 1 1 + OH -0.650871 0.000000 + 15 HO4 0 0 0 1 1 + HO 0.449936 0.000000 + 16 C5 0 0 0 1 1 + CT -0.295341 0.000000 + 17 H5 0 0 0 1 1 + H1 0.274167 0.000000 + 18 C6 0 0 0 1 1 + CT 0.072517 0.000000 + 192H6 0 0 0 1 1 + H1 0.085401 0.000000 + 203H6 0 0 0 1 1 + H1 0.085401 0.000000 + 21 O6 5 0 0 1 1 + OS -0.234560 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 16 0 0 + 0.000000 0.00000E+00 + 3 2 3 0 0 + 0.000000 0.00000E+00 + 4 2 4 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 16 0 0 + 0.000000 0.00000E+00 + 2 1 2 3 0 0 + 0.000000 0.00000E+00 + 3 1 2 4 0 0 + 0.000000 0.00000E+00 + 4 3 2 4 0 0 + 0.000000 0.00000E+00 + 5 2 4 5 0 0 + 0.000000 0.00000E+00 + 6 2 4 6 0 0 + 0.000000 0.00000E+00 + 7 2 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 + 0.000000 0.00000E+00 + 11 4 6 7 0 0 + 0.000000 0.00000E+00 + 12 4 8 9 0 0 + 0.000000 0.00000E+00 + 13 4 8 10 0 0 + 0.000000 0.00000E+00 + 14 4 8 12 0 0 + 0.000000 0.00000E+00 + 15 9 8 10 0 0 + 0.000000 0.00000E+00 + 16 9 8 12 0 0 + 0.000000 0.00000E+00 + 17 10 8 12 0 0 + 0.000000 0.00000E+00 + 18 8 10 11 0 0 + 0.000000 0.00000E+00 + 19 8 12 13 0 0 + 0.000000 0.00000E+00 + 20 8 12 14 0 0 + 0.000000 0.00000E+00 + 21 8 12 16 0 0 + 0.000000 0.00000E+00 + 22 13 12 14 0 0 + 0.000000 0.00000E+00 + 23 13 12 16 0 0 + 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 new file mode 100644 index 0000000..f083fa4 --- /dev/null +++ b/src/data/amber_q/GCN.frg @@ -0,0 +1,61 @@ +# 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 new file mode 100644 index 0000000..e524512 --- /dev/null +++ b/src/data/amber_q/GDP.frg @@ -0,0 +1,95 @@ +# 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 new file mode 100644 index 0000000..6aa373b --- /dev/null +++ b/src/data/amber_q/GL1.frg @@ -0,0 +1,45 @@ +# 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 new file mode 100644 index 0000000..2c76048 --- /dev/null +++ b/src/data/amber_q/GL2.frg @@ -0,0 +1,45 @@ +# This is an automatically generated fragment file +# +$GL2 + 20 1 1 0 +GL2 + 1 C1 AC 3 0 0 1 1 -0.014294 0.000000 + 2 H1 H2 0 0 0 1 1 0.209438 0.000000 + 3 OR OS 0 0 0 1 1 -0.343306 0.000000 + 4 C2 CT 0 0 0 1 1 -0.035484 0.000000 + 5 H2 H1 0 0 0 1 1 0.172160 0.000000 + 6 O2 OG 4 0 0 1 1 -0.221659 0.000000 + 7 C3 CT 0 0 0 1 1 0.020232 0.000000 + 8 H3 H1 0 0 0 1 1 0.174479 0.000000 + 9 O3 OH 0 0 0 1 1 -0.597323 0.000000 + 10 HO3 HO 0 0 0 1 1 0.448165 0.000000 + 11 C4 CT 0 0 0 1 1 0.018125 0.000000 + 12 H4 H1 0 0 0 1 1 0.148347 0.000000 + 13 O4 OG 5 0 0 1 1 -0.154442 0.000000 + 14 C5 CT 0 0 0 1 1 0.079364 0.000000 + 15 H5 H1 0 0 0 1 1 0.099999 0.000000 + 16 C6 CT 0 0 0 1 1 -0.040044 0.000000 + 172H6 H1 0 0 0 1 1 0.115179 0.000000 + 183H6 H1 0 0 0 1 1 0.115179 0.000000 + 19 O6 OH 0 0 0 1 1 -0.638046 0.000000 + 20 HO6 HO 0 0 0 1 1 0.443931 0.000000 + 1 2 + 1 3 + 1 4 + 3 14 + 4 5 + 4 6 + 4 7 + 7 8 + 7 9 + 7 11 + 9 10 + 11 12 + 11 13 + 11 14 + 14 15 + 14 16 + 16 17 + 16 18 + 16 19 + 19 20 diff --git a/src/data/amber_q/GL3.frg b/src/data/amber_q/GL3.frg new file mode 100644 index 0000000..7977946 --- /dev/null +++ b/src/data/amber_q/GL3.frg @@ -0,0 +1,49 @@ +# This is an automatically generated fragment file +# +$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 new file mode 100644 index 0000000..5377d35 --- /dev/null +++ b/src/data/amber_q/GL4.frg @@ -0,0 +1,49 @@ +# 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 new file mode 100644 index 0000000..2cad33b --- /dev/null +++ b/src/data/amber_q/GL4.sgm @@ -0,0 +1,275 @@ +# 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 + 0.000000 0.00000E+00 + 11 4 6 7 0 0 + 0.000000 0.00000E+00 + 12 4 8 9 0 0 + 0.000000 0.00000E+00 + 13 4 8 10 0 0 + 0.000000 0.00000E+00 + 14 4 8 12 0 0 + 0.000000 0.00000E+00 + 15 9 8 10 0 0 + 0.000000 0.00000E+00 + 16 9 8 12 0 0 + 0.000000 0.00000E+00 + 17 10 8 12 0 0 + 0.000000 0.00000E+00 + 18 8 10 11 0 0 + 0.000000 0.00000E+00 + 19 8 12 13 0 0 + 0.000000 0.00000E+00 + 20 8 12 14 0 0 + 0.000000 0.00000E+00 + 21 8 12 16 0 0 + 0.000000 0.00000E+00 + 22 13 12 14 0 0 + 0.000000 0.00000E+00 + 23 13 12 16 0 0 + 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 3 16 12 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 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/GL5.frg b/src/data/amber_q/GL5.frg new file mode 100644 index 0000000..fe2e89c --- /dev/null +++ b/src/data/amber_q/GL5.frg @@ -0,0 +1,51 @@ +# 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/GL5.sgm b/src/data/amber_q/GL5.sgm new file mode 100644 index 0000000..9451803 --- /dev/null +++ b/src/data/amber_q/GL5.sgm @@ -0,0 +1,287 @@ +# 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 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 + 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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 new file mode 100644 index 0000000..36522f9 --- /dev/null +++ b/src/data/amber_q/GL6.sgm @@ -0,0 +1,275 @@ +# 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 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0000000..25c04d2 --- /dev/null +++ b/src/data/amber_q/GL8.sgm @@ -0,0 +1,263 @@ +# 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 + EC -0.369030 40.000000 + 2 H1 0 0 0 1 1 + H2 0.197120 0.000000 + 3 OR 0 0 0 1 1 + OS -0.303880 20.000000 + 4 C2 0 0 0 1 1 + CT -0.272460 80.000000 + 5 H2 0 0 0 1 1 + H1 0.512630 80.000000 + 6 O2 0 0 0 1 1 + OH -0.513610 90.000000 + 7 HO2 0 0 0 1 1 + HO 0.522340 60.000000 + 8 C3 0 0 0 1 1 + CT -0.005940 80.000000 + 9 H3 0 0 0 1 1 + H1 0.158110 70.000000 + 10 O3 5 0 0 1 1 + OG -0.198520 50.000000 + 11 C4 0 0 0 1 1 + CT 0.009620 90.000000 + 12 H4 0 0 0 1 1 + H1 0.148050 20.000000 + 13 O4 0 0 0 1 1 + OH -0.676670 40.000000 + 14 HO4 0 0 0 1 1 + HO 0.435530 70.000000 + 15 C5 0 0 0 1 1 + CT 0.441230 0.000000 + 16 H5 0 0 0 1 1 + H1 0.029930 20.000000 + 17 C6 0 0 0 1 1 + CT -0.344240 90.000000 + 18 O6 4 0 0 1 1 + OG -0.114450 20.000000 + 192H6 0 0 0 1 1 + H1 0.172120 40.000000 + 203H6 0 0 0 1 1 + H1 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+ 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/GLT.sgm b/src/data/amber_q/GLT.sgm new file mode 100644 index 0000000..ad10fe2 --- /dev/null +++ b/src/data/amber_q/GLT.sgm @@ -0,0 +1,287 @@ +# 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 0.092262 0.000000 + 2 H1 0 0 0 1 1 + H2 0.093541 0.000000 + 3 OR 0 0 0 1 1 + OS -0.398138 0.000000 + 4 C2 0 0 0 1 1 + CT -0.217512 0.000000 + 5 H2 0 0 0 1 1 + H1 0.313003 0.000000 + 6 O2 0 0 0 1 1 + OH -0.600540 0.000000 + 7 HO2 0 0 0 1 1 + HO 0.351411 0.000000 + 8 C3 0 0 0 1 1 + CT 0.163078 0.000000 + 9 H3 0 0 0 1 1 + H1 0.175157 0.000000 + 10 O3 0 0 0 1 1 + OH -0.674837 0.000000 + 11 HO3 0 0 0 1 1 + HO 0.445163 0.000000 + 12 C4 0 0 0 1 1 + CT 0.021437 0.000000 + 13 H4 0 0 0 1 1 + H1 0.121208 0.000000 + 14 O4 0 0 0 1 1 + OH -0.643926 0.000000 + 15 HO4 0 0 0 1 1 + HO 0.426869 0.000000 + 16 C5 0 0 0 1 1 + CT 0.315425 0.000000 + 17 H5 0 0 0 1 1 + H1 0.169464 0.000000 + 18 C6 0 0 0 1 1 + CT -0.351786 0.000000 + 192H6 0 0 0 1 1 + H1 0.175893 0.000000 + 203H6 0 0 0 1 1 + H1 0.175893 0.000000 + 21 O6 0 0 0 1 1 + OH -0.577008 0.000000 + 22 HO6 0 0 0 1 1 + HO 0.423943 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 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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/GNP.frg b/src/data/amber_q/GNP.frg new file mode 100644 index 0000000..4616dff --- /dev/null +++ b/src/data/amber_q/GNP.frg @@ -0,0 +1,105 @@ +# 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 new file mode 100644 index 0000000..288c5b1 --- /dev/null +++ b/src/data/amber_q/GTL.sgm @@ -0,0 +1,401 @@ +# 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 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21 20 22 28 0 0 + 0 0.000000 0.00000E+00 + 67 20 22 24 25 0 0 + 0 0.000000 0.00000E+00 + 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 new file mode 100644 index 0000000..16413da --- /dev/null +++ b/src/data/amber_q/GTP.frg @@ -0,0 +1,103 @@ +# 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 new file mode 100644 index 0000000..a3a4290 --- /dev/null +++ b/src/data/amber_q/HDH.frg @@ -0,0 +1,34 @@ +# 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 new file mode 100644 index 0000000..a93d547 --- /dev/null +++ b/src/data/amber_q/HDH.sgm @@ -0,0 +1,169 @@ +# 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 0.050000 0.000000 + 153H5 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 10 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 + 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 + 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 10 0 0 + 0.000000 0.00000E+00 + 11 7 6 8 0 0 + 0.000000 0.00000E+00 + 12 7 6 10 0 0 + 0.000000 0.00000E+00 + 13 8 6 10 0 0 + 0.000000 0.00000E+00 + 14 6 8 9 0 0 + 0.000000 0.00000E+00 + 15 6 10 11 0 0 + 0.000000 0.00000E+00 + 16 6 10 12 0 0 + 0.000000 0.00000E+00 + 17 6 10 13 0 0 + 0.000000 0.00000E+00 + 18 11 10 12 0 0 + 0.000000 0.00000E+00 + 19 11 10 13 0 0 + 0.000000 0.00000E+00 + 20 12 10 13 0 0 + 0.000000 0.00000E+00 + 21 10 13 14 0 0 + 0.000000 0.00000E+00 + 22 10 13 15 0 0 + 0.000000 0.00000E+00 + 23 14 13 15 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 10 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 10 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 10 0 0 + 0 0.000000 0.00000E+00 + 13 3 6 8 9 0 0 + 0 0.000000 0.00000E+00 + 14 7 6 8 9 0 0 + 0 0.000000 0.00000E+00 + 15 10 6 8 9 0 0 + 0 0.000000 0.00000E+00 + 16 3 6 10 11 0 0 + 0 0.000000 0.00000E+00 + 17 3 6 10 12 0 0 + 0 0.000000 0.00000E+00 + 18 3 6 10 13 0 0 + 0 0.000000 0.00000E+00 + 19 7 6 10 11 0 0 + 0 0.000000 0.00000E+00 + 20 7 6 10 12 0 0 + 0 0.000000 0.00000E+00 + 21 7 6 10 13 0 0 + 0 0.000000 0.00000E+00 + 22 8 6 10 11 0 0 + 0 0.000000 0.00000E+00 + 23 8 6 10 12 0 0 + 0 0.000000 0.00000E+00 + 24 8 6 10 13 0 0 + 0 0.000000 0.00000E+00 + 25 6 10 13 14 0 0 + 0 0.000000 0.00000E+00 + 26 6 10 13 15 0 0 + 0 0.000000 0.00000E+00 + 27 11 10 13 14 0 0 + 0 0.000000 0.00000E+00 + 28 11 10 13 15 0 0 + 0 0.000000 0.00000E+00 + 29 12 10 13 14 0 0 + 0 0.000000 0.00000E+00 + 30 12 10 13 15 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/HDO.frg b/src/data/amber_q/HDO.frg new file mode 100644 index 0000000..8edaf36 --- /dev/null +++ b/src/data/amber_q/HDO.frg @@ -0,0 +1,32 @@ +# This is an automatically generated fragment file +# +$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 new file mode 100644 index 0000000..8b7661c --- /dev/null +++ b/src/data/amber_q/HDO.sgm @@ -0,0 +1,157 @@ +# 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 0.000000 + 3 C2 0 0 0 1 1 + CT 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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 + 34 10 13 16 17 0 0 + 0 0.000000 0.00000E+00 + 35 10 13 16 18 0 0 + 0 0.000000 0.00000E+00 + 36 10 13 16 19 0 0 + 0 0.000000 0.00000E+00 + 37 14 13 16 17 0 0 + 0 0.000000 0.00000E+00 + 38 14 13 16 18 0 0 + 0 0.000000 0.00000E+00 + 39 14 13 16 19 0 0 + 0 0.000000 0.00000E+00 + 40 15 13 16 17 0 0 + 0 0.000000 0.00000E+00 + 41 15 13 16 18 0 0 + 0 0.000000 0.00000E+00 + 42 15 13 16 19 0 0 + 0 0.000000 0.00000E+00 + 43 13 16 19 20 0 0 + 0 0.000000 0.00000E+00 + 44 13 16 19 21 0 0 + 0 0.000000 0.00000E+00 + 45 13 16 19 22 0 0 + 0 0.000000 0.00000E+00 + 46 17 16 19 20 0 0 + 0 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 new file mode 100644 index 0000000..40574ef --- /dev/null +++ b/src/data/amber_q/HP1.frg @@ -0,0 +1,51 @@ +# This is an automatically generated fragment file +# +$HP1 + 23 1 1 0 +HP1 + 1 C1 AC 3 0 0 1 1 -0.239301 0.000000 + 2 H1 H2 0 0 0 1 1 0.241979 0.000000 + 3 OR OS 0 0 0 1 1 -0.415373 0.000000 + 4 C2 CT 0 0 0 1 1 0.042475 0.000000 + 5 H2 H1 0 0 0 1 1 0.077985 0.000000 + 6 O2 OH 0 0 0 1 1 -0.647450 0.000000 + 7 HO2 HO 0 0 0 1 1 0.482404 0.000000 + 8 C3 CT 0 0 0 1 1 0.010480 0.000000 + 9 H3 H1 0 0 0 1 1 0.111498 0.000000 + 10 C4 CT 4 0 0 1 1 0.436393 0.000000 + 11 H4 H1 0 0 0 1 1 0.091286 0.000000 + 12 C5 CT 0 0 0 1 1 0.036980 0.000000 + 13 H5 H1 0 0 0 1 1 0.127831 0.000000 + 14 C6 CT 0 0 0 1 1 0.076400 0.000000 + 15 H6 H1 0 0 0 1 1 0.041079 0.000000 + 16 O6 OH 0 0 0 1 1 -0.406753 0.000000 + 17 HO6 HO 0 0 0 1 1 0.097859 0.000000 + 18 C7 CT 0 0 0 1 1 0.028666 0.000000 + 192H7 H1 0 0 0 1 1 0.132550 0.000000 + 203H7 H1 0 0 0 1 1 0.132550 0.000000 + 21 O7 OH 0 0 0 1 1 -0.668904 0.000000 + 22 HO7 HO 0 0 0 1 1 0.412396 0.000000 + 23 O3 OG 5 0 0 1 1 -0.203030 0.000000 + 1 2 + 1 3 + 1 4 + 3 12 + 4 5 + 4 6 + 4 8 + 6 7 + 8 9 + 8 10 + 8 23 + 10 11 + 10 12 + 12 13 + 12 14 + 14 15 + 14 16 + 14 18 + 16 17 + 18 19 + 18 20 + 18 21 + 21 22 diff --git a/src/data/amber_q/HP2.frg b/src/data/amber_q/HP2.frg new file mode 100644 index 0000000..34e82b7 --- /dev/null +++ b/src/data/amber_q/HP2.frg @@ -0,0 +1,49 @@ +# This is an automatically generated fragment file +# +$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 new file mode 100644 index 0000000..5325fb6 --- /dev/null +++ b/src/data/amber_q/HP3.frg @@ -0,0 +1,57 @@ +# This is an automatically generated fragment file +# +$HP3 + 26 1 1 0 +HP3 + 1 C1 AC 3 0 0 1 1 -0.181949 0.000000 + 2 H1 H2 0 0 0 1 1 0.216044 0.000000 + 3 OR OS 0 0 0 1 1 -0.229481 0.000000 + 4 C2 CT 0 0 0 1 1 0.277637 0.000000 + 5 H2 H1 0 0 0 1 1 0.089495 0.000000 + 6 O2 OH 0 0 0 1 1 -0.894528 0.000000 + 7 HO2 HO 0 0 0 1 1 0.594996 0.000000 + 8 C3 CT 0 0 0 1 1 0.029277 0.000000 + 9 H3 H1 0 0 0 1 1 0.136134 0.000000 + 10 O3 OH 0 0 0 1 1 -0.774477 0.000000 + 11 HO3 HO 0 0 0 1 1 0.501260 0.000000 + 12 C4 CT 0 0 0 1 1 0.451101 0.000000 + 13 H4 H1 0 0 0 1 1 0.070853 0.000000 + 14 O4 OH 0 0 0 1 1 -0.974205 0.000000 + 15 HO4 HO 0 0 0 1 1 0.572360 0.000000 + 16 C5 CT 0 0 0 1 1 0.055923 0.000000 + 17 H5 H1 0 0 0 1 1 0.029069 0.000000 + 18 C6 CT 0 0 0 1 1 0.244883 0.000000 + 19 H6 H1 0 0 0 1 1 0.089606 0.000000 + 20 O6 OH 0 0 0 1 1 -0.621510 0.000000 + 21 HO6 HO 0 0 0 1 1 0.412202 0.000000 + 22 C7 CT 0 0 0 1 1 0.054009 0.000000 + 232H7 H1 0 0 0 1 1 0.050176 0.000000 + 243H7 H1 0 0 0 1 1 0.050176 0.000000 + 25 O7 OH 0 0 0 1 1 -0.708732 0.000000 + 26 HO7 HO 0 0 0 1 1 0.459681 0.000000 + 1 2 + 1 3 + 1 4 + 3 16 + 4 5 + 4 6 + 4 8 + 6 7 + 8 9 + 8 10 + 8 12 + 10 11 + 12 13 + 12 14 + 12 16 + 14 15 + 16 17 + 16 18 + 18 19 + 18 20 + 18 22 + 20 21 + 22 23 + 22 24 + 22 25 + 25 26 diff --git a/src/data/amber_q/HP4.frg b/src/data/amber_q/HP4.frg new file mode 100644 index 0000000..03eef07 --- /dev/null +++ b/src/data/amber_q/HP4.frg @@ -0,0 +1,47 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$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 0.000000 + 10 C4 CT 5 0 0 1 1 -0.050000 0.000000 + 11 H4 H1 0 0 0 1 1 0.050000 0.000000 + 12 O4 OG 6 0 0 1 1 -0.300000 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 C6 CT 7 0 0 1 1 -0.050000 0.000000 + 16 H6 H1 0 0 0 1 1 0.050000 0.000000 + 17 C7 CT 0 0 0 1 1 0.200000 0.000000 + 182H7 H1 0 0 0 1 1 0.050000 0.000000 + 193H7 H1 0 0 0 1 1 0.050000 0.000000 + 20 H7 H1 0 0 0 1 1 0.050000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 3 13 + 4 6 + 4 7 + 6 10 + 6 11 + 6 12 + 8 9 + 8 17 + 10 13 + 10 14 + 13 15 + 13 16 + 15 17 + 15 20 + 17 18 + 17 19 diff --git a/src/data/amber_q/HP4.sgm b/src/data/amber_q/HP4.sgm new file mode 100644 index 0000000..b012eb8 --- /dev/null +++ b/src/data/amber_q/HP4.sgm @@ -0,0 +1,245 @@ +# This is an automatically generated segment file +# + 4.600000 + 20 20 35 45 0 0 1 1 + 0.000000 + 1 C1 0 0 0 1 1 + AC 0.466075 0.000000 + 2 O1 3 0 0 1 1 + OG -0.079506 0.000000 + 3 OR 0 0 0 1 1 + OS -0.455698 0.000000 + 4 C2 4 0 0 1 1 + CT -0.157271 0.000000 + 5 H2 0 0 0 1 1 + H2 -0.029617 0.000000 + 6 C3 0 0 0 1 1 + CT 0.108269 0.000000 + 7 H3 0 0 0 1 1 + H1 0.167743 0.000000 + 8 O3 0 0 0 1 1 + OH -0.608041 0.000000 + 9 HO3 0 0 0 1 1 + HO 0.393759 0.000000 + 10 C4 5 0 0 1 1 + CT -0.153131 0.000000 + 11 H4 0 0 0 1 1 + H1 0.117228 0.000000 + 12 O4 6 0 0 1 1 + OG -0.251176 0.000000 + 13 C5 0 0 0 1 1 + CT -0.415204 0.000000 + 14 H5 0 0 0 1 1 + H1 0.251985 0.000000 + 15 C6 7 0 0 1 1 + CT 0.480601 0.000000 + 16 H6 0 0 0 1 1 + H1 0.059996 0.000000 + 17 C7 0 0 0 1 1 + CT -0.114932 0.000000 + 182H7 0 0 0 1 1 + H1 0.089587 0.000000 + 193H7 0 0 0 1 1 + H1 0.089587 0.000000 + 20 H7 0 0 0 1 1 + H1 0.039746 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 3 13 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 6 10 0 0 + 0.000000 0.00000E+00 + 9 6 11 0 0 + 0.000000 0.00000E+00 + 10 6 12 0 0 + 0.000000 0.00000E+00 + 11 8 9 0 0 + 0.000000 0.00000E+00 + 12 8 17 0 0 + 0.000000 0.00000E+00 + 13 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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 new file mode 100644 index 0000000..097bdfd --- /dev/null +++ b/src/data/amber_q/HP5.frg @@ -0,0 +1,65 @@ +# 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 new file mode 100644 index 0000000..a7f2594 --- /dev/null +++ b/src/data/amber_q/HP5.sgm @@ -0,0 +1,373 @@ +# 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 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 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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 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 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 11 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 11 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 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 21 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 21 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 21 0 0 + 0 0.000000 0.00000E+00 + 54 15 17 19 20 0 0 + 0 0.000000 0.00000E+00 + 55 18 17 19 20 0 0 + 0 0.000000 0.00000E+00 + 56 21 17 19 20 0 0 + 0 0.000000 0.00000E+00 + 57 15 17 21 22 0 0 + 0 0.000000 0.00000E+00 + 58 15 17 21 23 0 0 + 0 0.000000 0.00000E+00 + 59 15 17 21 24 0 0 + 0 0.000000 0.00000E+00 + 60 18 17 21 22 0 0 + 0 0.000000 0.00000E+00 + 61 18 17 21 23 0 0 + 0 0.000000 0.00000E+00 + 62 18 17 21 24 0 0 + 0 0.000000 0.00000E+00 + 63 19 17 21 22 0 0 + 0 0.000000 0.00000E+00 + 64 19 17 21 23 0 0 + 0 0.000000 0.00000E+00 + 65 19 17 21 24 0 0 + 0 0.000000 0.00000E+00 + 66 17 21 24 25 0 0 + 0 0.000000 0.00000E+00 + 67 22 21 24 25 0 0 + 0 0.000000 0.00000E+00 + 68 23 21 24 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 new file mode 100644 index 0000000..f02d0a3 --- /dev/null +++ b/src/data/amber_q/HPD.frg @@ -0,0 +1,41 @@ +# 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 new file mode 100644 index 0000000..cfa916f --- /dev/null +++ b/src/data/amber_q/HXO.frg @@ -0,0 +1,38 @@ +# This is an automatically generated fragment file +# +$HXO + 17 1 1 0 +HXO + 1 C1 C 3 1 0 1 1 0.576548 0.000000 + 2 O1 O2 0 0 0 1 1 -0.716030 0.000000 + 3 C2 CT 0 0 0 1 1 0.150222 0.000000 + 42H2 HC 0 0 0 1 1 -0.005370 0.000000 + 53H2 HC 0 0 0 1 1 -0.005370 0.000000 + 6 C3 CT 0 0 0 1 1 0.002475 0.000000 + 72H3 HC 0 0 0 1 1 -0.001237 0.000000 + 83H3 HC 0 0 0 1 1 -0.001237 0.000000 + 9 C4 CT 0 0 0 1 1 0.014959 0.000000 + 102H4 HC 0 0 0 1 1 -0.007480 0.000000 + 113H4 HC 0 0 0 1 1 -0.007480 0.000000 + 12 C5 CT 0 0 0 1 1 0.032564 0.000000 + 132H5 HC 0 0 0 1 1 -0.016282 0.000000 + 143H5 HC 0 0 0 1 1 -0.016282 0.000000 + 15 C6 CT 4 0 0 1 1 0.090772 0.000000 + 162H6 HC 0 0 0 1 1 -0.045386 0.000000 + 173H6 HC 0 0 0 1 1 -0.045386 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 6 + 6 7 + 6 8 + 6 9 + 9 10 + 9 11 + 9 12 + 12 13 + 12 14 + 12 15 + 15 16 + 15 17 diff --git a/src/data/amber_q/IPS.frg b/src/data/amber_q/IPS.frg new file mode 100644 index 0000000..aa7ed7a --- /dev/null +++ b/src/data/amber_q/IPS.frg @@ -0,0 +1,16 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$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 new file mode 100644 index 0000000..9eabeb9 --- /dev/null +++ b/src/data/amber_q/KD1.frg @@ -0,0 +1,57 @@ +# This is an automatically generated fragment file +# +$KD1 + 26 1 1 0 +KD1 + 1 C1 C 0 1 0 1 1 0.518979 0.000000 + 2 O1 O 0 0 0 1 1 -0.508304 0.000000 + 3 O OH 0 0 0 1 1 -0.279281 0.000000 + 4 HO HO 0 0 0 1 1 0.360363 0.000000 + 5 OR OS 0 0 0 1 1 -0.294817 0.000000 + 6 C2 AC 3 0 0 1 1 0.036168 0.000000 + 7 C3 CT 0 0 0 1 1 -0.154673 0.000000 + 82H3 HC 0 0 0 1 1 0.125934 0.000000 + 93H3 HC 0 0 0 1 1 0.125934 0.000000 + 10 C4 CT 0 0 0 1 1 -0.065200 0.000000 + 11 H4 H1 0 0 0 1 1 0.193700 0.000000 + 12 C5 CT 0 0 0 1 1 0.020912 0.000000 + 13 H5 H1 0 0 0 1 1 0.171043 0.000000 + 14 C6 CT 0 0 0 1 1 -0.006439 0.000000 + 15 H6 H1 0 0 0 1 1 0.128707 0.000000 + 16 C7 CT 0 0 0 1 1 0.204488 0.000000 + 17 H7 H1 0 0 0 1 1 0.150785 0.000000 + 18 O7 OH 0 0 0 1 1 -0.696350 0.000000 + 19 HO7 HO 0 0 0 1 1 0.472670 0.000000 + 20 C8 CT 0 0 0 1 1 0.006360 0.000000 + 212H8 H1 0 0 0 1 1 0.092572 0.000000 + 223H8 H1 0 0 0 1 1 0.092572 0.000000 + 23 O8 OH 0 0 0 1 1 -0.659409 0.000000 + 24 HO8 HO 0 0 0 1 1 0.385334 0.000000 + 25 O4 OG 4 0 0 1 1 -0.267058 0.000000 + 26 O5 OG 5 0 0 1 1 -0.154990 0.000000 + 1 2 + 1 3 + 1 6 + 3 4 + 5 6 + 5 14 + 6 7 + 7 8 + 7 9 + 7 10 + 10 11 + 10 12 + 10 25 + 12 13 + 12 14 + 12 26 + 14 15 + 14 16 + 16 17 + 16 18 + 16 20 + 18 19 + 20 21 + 20 22 + 20 23 + 23 24 diff --git a/src/data/amber_q/KD2.frg b/src/data/amber_q/KD2.frg new file mode 100644 index 0000000..ef58053 --- /dev/null +++ b/src/data/amber_q/KD2.frg @@ -0,0 +1,59 @@ +# This is an automatically generated fragment file +# +$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 new file mode 100644 index 0000000..782a3c6 --- /dev/null +++ b/src/data/amber_q/KD3.frg @@ -0,0 +1,59 @@ +# This is an automatically generated fragment file +# +$KD3 + 27 1 1 0 +KD3 + 1 C1 C 0 1 0 1 1 1.044383 0.000000 + 2 O1A O2 0 0 0 1 1 -0.935696 0.000000 + 3 O1B O2 0 0 0 1 1 -0.935696 0.000000 + 4 OR OS 0 0 0 1 1 -0.169597 0.000000 + 5 C2 AC 3 0 0 1 1 0.172224 0.000000 + 6 C3 CT 0 0 0 1 1 -0.256355 0.000000 + 72H3 HC 0 0 0 1 1 0.125604 0.000000 + 83H3 HC 0 0 0 1 1 0.125604 0.000000 + 9 C4 CT 0 0 0 1 1 0.121398 0.000000 + 10 H4 H1 0 0 0 1 1 0.084283 0.000000 + 11 O4 OH 0 0 0 1 1 -0.642891 0.000000 + 12 HO4 HO 0 0 0 1 1 0.436456 0.000000 + 13 C5 CT 0 0 0 1 1 0.091253 0.000000 + 14 H5 H1 0 0 0 1 1 -0.134499 0.000000 + 15 O5 OH 0 0 0 1 1 -0.594336 0.000000 + 16 HO5 HO 0 0 0 1 1 0.472890 0.000000 + 17 C6 CT 0 0 0 1 1 -0.183187 0.000000 + 18 H6 H1 0 0 0 1 1 0.123957 0.000000 + 19 C7 CT 0 0 0 1 1 0.086963 0.000000 + 20 H7 H1 0 0 0 1 1 0.184972 0.000000 + 21 O7 OH 0 0 0 1 1 -0.332596 0.000000 + 22 HO7 HO 0 0 0 1 1 0.099128 0.000000 + 23 C8 CT 0 0 0 1 1 0.141777 0.000000 + 242H8 H1 0 0 0 1 1 0.052594 0.000000 + 253H8 H1 0 0 0 1 1 0.052594 0.000000 + 26 O8 OH 0 0 0 1 1 -0.603639 0.000000 + 27 HO8 HO 0 0 0 1 1 0.372412 0.000000 + 1 2 + 1 3 + 1 5 + 4 5 + 4 17 + 5 6 + 6 7 + 6 8 + 6 9 + 9 10 + 9 11 + 9 13 + 11 12 + 13 14 + 13 15 + 13 17 + 15 16 + 17 18 + 17 19 + 19 20 + 19 21 + 19 23 + 21 22 + 23 24 + 23 25 + 23 26 + 26 27 diff --git a/src/data/amber_q/KD4.frg b/src/data/amber_q/KD4.frg new file mode 100644 index 0000000..55afd7d --- /dev/null +++ b/src/data/amber_q/KD4.frg @@ -0,0 +1,55 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$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 new file mode 100644 index 0000000..ea87111 --- /dev/null +++ b/src/data/amber_q/KD4.sgm @@ -0,0 +1,307 @@ +# 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 0.00000E+00 + 11 9 11 0 0 + 0.000000 0.00000E+00 + 12 9 12 0 0 + 0.000000 0.00000E+00 + 13 12 13 0 0 + 0.000000 0.00000E+00 + 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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 new file mode 100644 index 0000000..5e2171b --- /dev/null +++ b/src/data/amber_q/KD5.frg @@ -0,0 +1,61 @@ +# 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 new file mode 100644 index 0000000..64fb001 --- /dev/null +++ b/src/data/amber_q/KD5.sgm @@ -0,0 +1,353 @@ +# 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 + 0.000000 0.00000E+00 + 4 4 5 0 0 + 0.000000 0.00000E+00 + 5 4 17 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 6 7 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0.000000 0.00000E+00 + 55 18 17 19 20 0 0 + 0 0.000000 0.00000E+00 + 56 18 17 19 21 0 0 + 0 0.000000 0.00000E+00 + 57 18 17 19 23 0 0 + 0 0.000000 0.00000E+00 + 58 17 19 21 22 0 0 + 0 0.000000 0.00000E+00 + 59 20 19 21 22 0 0 + 0 0.000000 0.00000E+00 + 60 23 19 21 22 0 0 + 0 0.000000 0.00000E+00 + 61 17 19 23 24 0 0 + 0 0.000000 0.00000E+00 + 62 17 19 23 25 0 0 + 0 0.000000 0.00000E+00 + 63 17 19 23 26 0 0 + 0 0.000000 0.00000E+00 + 64 20 19 23 24 0 0 + 0 0.000000 0.00000E+00 + 65 20 19 23 25 0 0 + 0 0.000000 0.00000E+00 + 66 20 19 23 26 0 0 + 0 0.000000 0.00000E+00 + 67 21 19 23 24 0 0 + 0 0.000000 0.00000E+00 + 68 21 19 23 25 0 0 + 0 0.000000 0.00000E+00 + 69 21 19 23 26 0 0 + 0 0.000000 0.00000E+00 + 70 19 23 26 27 0 0 + 0 0.000000 0.00000E+00 + 71 24 23 26 27 0 0 + 0 0.000000 0.00000E+00 + 72 25 23 26 27 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/KDN.frg b/src/data/amber_q/KDN.frg new file mode 100644 index 0000000..fef0310 --- /dev/null +++ b/src/data/amber_q/KDN.frg @@ -0,0 +1,43 @@ +# 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 new file mode 100644 index 0000000..6ce5774 --- /dev/null +++ b/src/data/amber_q/LCX.frg @@ -0,0 +1,61 @@ +# 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 new file mode 100644 index 0000000..dd6b06a --- /dev/null +++ b/src/data/amber_q/LPO.sgm @@ -0,0 +1,177 @@ +# 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 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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 new file mode 100644 index 0000000..cc2145f --- /dev/null +++ b/src/data/amber_q/MA2.sgm @@ -0,0 +1,401 @@ +# 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 0.037070 30.000000 + 234H32 0 0 0 1 1 + HC 0.037070 30.000000 + 24 C4 0 0 0 1 1 + CT -0.213170 30.000000 + 25 H4 0 0 0 1 1 + H1 0.156500 70.000000 + 26 O4 4 0 0 1 1 + OS 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0.000000 0.00000E+00 + 2 10 6 8 9 0 0 + 0 0.000000 0.00000E+00 + 3 14 18 16 17 0 0 + 0 0.000000 0.00000E+00 + 4 20 16 18 19 0 0 + 0 0.000000 0.00000E+00 + 5 27 30 29 31 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/amber_q/MA3.sgm b/src/data/amber_q/MA3.sgm new file mode 100644 index 0000000..54735fe --- /dev/null +++ b/src/data/amber_q/MA3.sgm @@ -0,0 +1,411 @@ +# This is an automatically generated segment file +# + 4.600000 + 32 32 56 78 5 0 1 1 + 0.000000 + 1 C1 3 0 0 1 1 + EC 0.425550 0.000000 + 2 H1 0 0 0 1 1 + H2 0.045387 0.000000 + 3 OR 0 0 0 1 1 + OS -0.643251 0.000000 + 4 C2 0 0 0 1 1 + CT -0.178057 0.000000 + 5 H2 0 0 0 1 1 + H1 0.105134 0.000000 + 6 N1 0 1 0 1 1 + N -0.455176 0.000000 + 7 HN1 0 0 0 1 1 + H 0.346656 0.000000 + 8 C21 0 1 0 1 1 + C 0.449846 0.000000 + 9 O21 0 0 0 1 1 + O -0.483504 0.000000 + 10 C22 0 0 0 1 1 + CT -0.189863 0.000000 + 112H22 0 0 0 1 1 + HC 0.063288 0.000000 + 123H22 0 0 0 1 1 + HC 0.063288 0.000000 + 134H22 0 0 0 1 1 + HC 0.063288 0.000000 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0000000..7ff1222 --- /dev/null +++ b/src/data/amber_q/MAN.frg @@ -0,0 +1,45 @@ +# 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 new file mode 100644 index 0000000..c14a6c7 --- /dev/null +++ b/src/data/amber_q/NH4.frg @@ -0,0 +1,16 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$NH4 + 5 1 1 0 +NH4 + 1 N N 0 0 0 1 1 -0.200000 0.000000 + 22H H 0 0 0 1 1 0.300000 0.000000 + 33H H 0 0 0 1 1 0.300000 0.000000 + 44H H 0 0 0 1 1 0.300000 0.000000 + 55H H 0 0 0 1 1 0.300000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 diff --git a/src/data/amber_q/NTR.frg b/src/data/amber_q/NTR.frg new file mode 100644 index 0000000..2f28f4a --- /dev/null +++ b/src/data/amber_q/NTR.frg @@ -0,0 +1,13 @@ +# N-terminal cap fragment +# +$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 new file mode 100644 index 0000000..6698860 --- /dev/null +++ b/src/data/amber_q/Na.sgm @@ -0,0 +1,7 @@ +# 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 new file mode 100644 index 0000000..0e5096c --- /dev/null +++ b/src/data/amber_q/O4P.frg @@ -0,0 +1,14 @@ +# This is an automatically generated fragment file +# +$O4P + 5 1 1 0 +O4P + 1 P P 3 0 0 1 1 1.222551 0.000000 + 2 OP1 OS 4 0 0 1 1 -0.275749 0.000000 + 3 OP2 O2 0 0 0 1 1 -0.818353 0.000000 + 4 OP3 O2 0 0 0 1 1 -0.818353 0.000000 + 5 OP4 OS 5 0 0 1 1 -0.310096 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 diff --git a/src/data/amber_q/PET.frg b/src/data/amber_q/PET.frg new file mode 100644 index 0000000..32fef1d --- /dev/null +++ b/src/data/amber_q/PET.frg @@ -0,0 +1,38 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$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 new file mode 100644 index 0000000..5f5d6cb --- /dev/null +++ b/src/data/amber_q/PET.sgm @@ -0,0 +1,187 @@ +# 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 new file mode 100644 index 0000000..685a3c9 --- /dev/null +++ b/src/data/amber_q/PNT.frg @@ -0,0 +1,34 @@ +# This is an automatically generated fragment file +# +$PNT + 15 1 1 0 +PNT + 1 C1 CT 3 0 0 1 1 0.033906 0.000000 + 22H1 HC 0 0 0 1 1 -0.016953 0.000000 + 33H1 HC 0 0 0 1 1 -0.016953 0.000000 + 4 C2 CT 0 0 0 1 1 0.004668 0.000000 + 52H2 HC 0 0 0 1 1 -0.002334 0.000000 + 63H2 HC 0 0 0 1 1 -0.002334 0.000000 + 7 C3 CT 0 0 0 1 1 0.013981 0.000000 + 82H3 HC 0 0 0 1 1 -0.006990 0.000000 + 93H3 HC 0 0 0 1 1 -0.006990 0.000000 + 10 C4 CT 0 0 0 1 1 0.012201 0.000000 + 112H4 HC 0 0 0 1 1 -0.006101 0.000000 + 123H4 HC 0 0 0 1 1 -0.006101 0.000000 + 13 C5 CT 4 0 0 1 1 0.017278 0.000000 + 142H5 HC 0 0 0 1 1 -0.008639 0.000000 + 153H5 HC 0 0 0 1 1 -0.008639 0.000000 + 1 2 + 1 3 + 1 4 + 4 5 + 4 6 + 4 7 + 7 8 + 7 9 + 7 10 + 10 11 + 10 12 + 10 13 + 13 14 + 13 15 diff --git a/src/data/amber_q/PO4.frg b/src/data/amber_q/PO4.frg new file mode 100644 index 0000000..619f3e1 --- /dev/null +++ b/src/data/amber_q/PO4.frg @@ -0,0 +1,14 @@ +# This is an automatically generated fragment file +# +$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 new file mode 100644 index 0000000..0436063 --- /dev/null +++ b/src/data/amber_q/PO4.sgm @@ -0,0 +1,35 @@ +# 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 new file mode 100644 index 0000000..c7fa76d --- /dev/null +++ b/src/data/amber_q/PPO.frg @@ -0,0 +1,22 @@ +# This is an automatically generated fragment file +# +$PPO + 9 1 1 0 +PPO + 1 O11 OS 3 0 0 1 1 -0.429501 0.000000 + 2 P1 P 0 0 0 1 1 0.311885 0.000000 + 3 O12 O2 0 0 0 1 1 -0.490521 0.000000 + 4 O13 O2 0 0 0 1 1 -0.490521 0.000000 + 5 O14 OS 0 0 0 1 1 -0.118311 0.000000 + 6 P2 P 0 0 0 1 1 1.139199 0.000000 + 7 O21 O2 0 0 0 1 1 -0.755746 0.000000 + 8 O22 O2 0 0 0 1 1 -0.755746 0.000000 + 9 O23 OS 4 0 0 1 1 -0.410738 0.000000 + 1 2 + 2 3 + 2 4 + 2 5 + 5 6 + 6 7 + 6 8 + 6 9 diff --git a/src/data/amber_q/RH2.frg b/src/data/amber_q/RH2.frg new file mode 100644 index 0000000..6d7ce2c --- /dev/null +++ b/src/data/amber_q/RH2.frg @@ -0,0 +1,47 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$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 new file mode 100644 index 0000000..7b6754c --- /dev/null +++ b/src/data/amber_q/RH2.sgm @@ -0,0 +1,263 @@ +# 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 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/RH3.sgm b/src/data/amber_q/RH3.sgm new file mode 100644 index 0000000..188a645 --- /dev/null +++ b/src/data/amber_q/RH3.sgm @@ -0,0 +1,263 @@ +# 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 + 0.000000 0.00000E+00 + 9 5 4 8 0 0 + 0.000000 0.00000E+00 + 10 6 4 8 0 0 + 0.000000 0.00000E+00 + 11 4 6 7 0 0 + 0.000000 0.00000E+00 + 12 4 8 9 0 0 + 0.000000 0.00000E+00 + 13 4 8 10 0 0 + 0.000000 0.00000E+00 + 14 4 8 11 0 0 + 0.000000 0.00000E+00 + 15 9 8 10 0 0 + 0.000000 0.00000E+00 + 16 9 8 11 0 0 + 0.000000 0.00000E+00 + 17 10 8 11 0 0 + 0.000000 0.00000E+00 + 18 8 11 12 0 0 + 0.000000 0.00000E+00 + 19 8 11 13 0 0 + 0.000000 0.00000E+00 + 20 8 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 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 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 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 11 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 11 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 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 new file mode 100644 index 0000000..78d85c6 --- /dev/null +++ b/src/data/amber_q/RHA.frg @@ -0,0 +1,45 @@ +# This is an automatically generated fragment file +# +$RHA + 20 1 1 0 +RHA + 1 C1 AC 3 0 0 1 1 -0.362918 0.000000 + 2 H1 H2 0 0 0 1 1 0.338065 0.000000 + 3 C2 CT 0 0 0 1 1 0.081671 0.000000 + 4 H2 H1 0 0 0 1 1 0.117337 0.000000 + 5 O2 OH 0 0 0 1 1 -0.580083 0.000000 + 6 HO2 HO 0 0 0 1 1 0.420095 0.000000 + 7 C3 CT 0 0 0 1 1 0.055135 0.000000 + 8 H3 H1 0 0 0 1 1 0.089139 0.000000 + 9 O3 OH 0 0 0 1 1 -0.613470 0.000000 + 10 HO3 HO 0 0 0 1 1 0.429006 0.000000 + 11 C4 CT 0 0 0 1 1 0.090177 0.000000 + 12 H4 H1 0 0 0 1 1 0.199352 0.000000 + 13 O4 OG 4 0 0 1 1 -0.206307 0.000000 + 14 C5 CT 0 0 0 1 1 0.091230 0.000000 + 15 H5 H1 0 0 0 1 1 0.074855 0.000000 + 16 OR OS 0 0 0 1 1 -0.233814 0.000000 + 17 C6 CT 0 0 0 1 1 -0.204654 0.000000 + 182H6 HC 0 0 0 1 1 0.071728 0.000000 + 193H6 HC 0 0 0 1 1 0.071728 0.000000 + 204H6 HC 0 0 0 1 1 0.071728 0.000000 + 1 2 + 1 3 + 1 16 + 3 4 + 3 5 + 3 7 + 5 6 + 7 8 + 7 9 + 7 11 + 9 10 + 11 12 + 11 13 + 11 14 + 14 15 + 14 16 + 14 17 + 17 18 + 17 19 + 17 20 diff --git a/src/data/amber_q/SEP.frg b/src/data/amber_q/SEP.frg new file mode 100644 index 0000000..9ea24ce --- /dev/null +++ b/src/data/amber_q/SEP.frg @@ -0,0 +1,30 @@ +$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 new file mode 100644 index 0000000..b2ddb1d --- /dev/null +++ b/src/data/amber_q/SO4.frg @@ -0,0 +1,16 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$SO4 + 5 1 1 0 +SO4 + 1 S S 0 0 0 1 1 0.000000 0.000000 + 2 O1 O2 0 0 0 1 1 -0.500000 0.000000 + 3 O2 O2 0 0 0 1 1 -0.500000 0.000000 + 4 O3 O2 0 0 0 1 1 -0.500000 0.000000 + 5 O4 O2 0 0 0 1 1 -0.500000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 diff --git a/src/data/amber_q/TPO.frg b/src/data/amber_q/TPO.frg new file mode 100644 index 0000000..36a6c07 --- /dev/null +++ b/src/data/amber_q/TPO.frg @@ -0,0 +1,41 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude estimates +# 11/08/04 18:38:58 +# +$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 new file mode 100644 index 0000000..1c1f802 --- /dev/null +++ b/src/data/amber_q/amber.par @@ -0,0 +1,219 @@ +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 new file mode 100644 index 0000000..6e6de69 --- /dev/null +++ b/src/data/amber_q/coc.frg @@ -0,0 +1,14 @@ +# Fragment definition for crown ether fragment -CH2-O-CH2- +$coc + 7 1 1 0 +coc + 1 C1 CT 3 0 0 1 1 0.000000 0.000000 + 22H1 H1 0 0 0 1 1 0.150000 0.000000 + 33H1 H1 0 0 0 1 1 0.150000 0.000000 + 4 O OS 0 0 0 1 1 -0.600000 0.000000 + 5 C2 CT 4 0 0 1 1 0.000000 0.000000 + 62H2 H1 0 0 0 1 1 0.150000 0.000000 + 73H2 H1 0 0 0 1 1 0.150000 0.000000 + 1 4 5 + 2 1 3 + 6 5 7 diff --git a/src/data/amber_q/etl.frg b/src/data/amber_q/etl.frg new file mode 100644 index 0000000..8999e8a --- /dev/null +++ b/src/data/amber_q/etl.frg @@ -0,0 +1,16 @@ +# Fragment definition for ethanol +$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 new file mode 100644 index 0000000..38ff4ca --- /dev/null +++ b/src/data/amber_q/ions.par @@ -0,0 +1,145 @@ +#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 new file mode 100644 index 0000000..be37cbc --- /dev/null +++ b/src/data/amber_q/lps_Pa/BTH.frg @@ -0,0 +1,28 @@ +# 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 new file mode 100644 index 0000000..5d8c10c --- /dev/null +++ b/src/data/amber_q/lps_Pa/BTH.sgm @@ -0,0 +1,129 @@ +# 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/lps_Pa/BTO.frg b/src/data/amber_q/lps_Pa/BTO.frg new file mode 100644 index 0000000..5e0d4fe --- /dev/null +++ b/src/data/amber_q/lps_Pa/BTO.frg @@ -0,0 +1,26 @@ +# 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/lps_Pa/BTO.sgm b/src/data/amber_q/lps_Pa/BTO.sgm new file mode 100644 index 0000000..8db7459 --- /dev/null +++ b/src/data/amber_q/lps_Pa/BTO.sgm @@ -0,0 +1,115 @@ +# 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/lps_Pa/BUT.frg b/src/data/amber_q/lps_Pa/BUT.frg new file mode 100644 index 0000000..e763e5f --- /dev/null +++ b/src/data/amber_q/lps_Pa/BUT.frg @@ -0,0 +1,30 @@ +# 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/lps_Pa/BUT.sgm b/src/data/amber_q/lps_Pa/BUT.sgm new file mode 100644 index 0000000..d6fa8b7 --- /dev/null +++ b/src/data/amber_q/lps_Pa/BUT.sgm @@ -0,0 +1,145 @@ +# 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 + 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0000000..09962af --- /dev/null +++ b/src/data/amber_q/lps_Pa/GA3.frg @@ -0,0 +1,65 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$GA3 + 29 1 1 0 +GA3 + 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 0.020000 0.000000 + 5 H2 H1 0 0 0 1 1 0.050000 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 OG 4 0 0 1 1 -0.300000 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 5 0 0 1 1 -0.300000 0.000000 + 12 C5 CT 0 0 0 1 1 0.250000 0.000000 + 13 H5 H1 0 0 0 1 1 0.050000 0.000000 + 14 C6 CT 0 0 0 1 1 0.200000 0.000000 + 152H6 H1 0 0 0 1 1 0.050000 0.000000 + 163H6 H1 0 0 0 1 1 0.050000 0.000000 + 17 O6 OH 0 0 0 1 1 -0.490000 0.000000 + 18 HO6 HO 0 0 0 1 1 0.190000 0.000000 + 19 N N 0 0 0 1 1 -0.410000 0.000000 + 20 HN H 0 0 0 1 1 0.270000 0.000000 + 21 CA CT 0 0 0 1 1 0.020000 0.000000 + 22 HA H1 0 0 0 1 1 0.050000 0.000000 + 23 CB CT 0 0 0 1 1 -0.150000 0.000000 + 242HB HC 0 0 0 1 1 0.050000 0.000000 + 253HB HC 0 0 0 1 1 0.050000 0.000000 + 264HB HC 0 0 0 1 1 0.050000 0.000000 + 27 C C 0 1 0 1 1 0.800000 0.000000 + 28 OC O2 0 0 0 1 1 -0.900000 0.000000 + 29 O O2 0 0 0 1 1 -0.900000 0.000000 + 1 2 + 1 3 + 1 4 + 3 12 + 4 5 + 4 6 + 4 19 + 6 7 + 6 8 + 6 9 + 9 10 + 9 11 + 9 12 + 12 13 + 12 14 + 14 15 + 14 16 + 14 17 + 17 18 + 19 20 + 19 21 + 21 22 + 21 23 + 21 27 + 23 24 + 23 25 + 23 26 + 27 28 + 27 29 diff --git a/src/data/amber_q/lps_Pa/GA3.sgm b/src/data/amber_q/lps_Pa/GA3.sgm new file mode 100644 index 0000000..fc3d43c --- /dev/null +++ b/src/data/amber_q/lps_Pa/GA3.sgm @@ -0,0 +1,383 @@ +# This is an automatically generated segment file +# + 4.600000 + 29 29 53 77 1 0 1 1 + 0.000000 + 1 C1 3 0 0 1 1 + AC 0.038921 0.000000 + 2 H1 0 0 0 1 1 + H2 0.186521 0.000000 + 3 OR 0 0 0 1 1 + 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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/lps_Pa/GL4.frg b/src/data/amber_q/lps_Pa/GL4.frg new file mode 100644 index 0000000..5377d35 --- /dev/null +++ b/src/data/amber_q/lps_Pa/GL4.frg @@ -0,0 +1,49 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$GL4 + 21 1 1 0 +GL4 + 1 C1 EC 3 0 0 1 1 0.000000 0.000000 + 2 H1 H2 0 0 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file mode 100644 index 0000000..2cad33b --- /dev/null +++ b/src/data/amber_q/lps_Pa/GL4.sgm @@ -0,0 +1,275 @@ +# This is an automatically generated segment file +# + 4.600000 + 21 21 37 56 0 0 1 1 + 0.000000 + 1 C1 3 0 0 1 1 + EC 0.041291 0.000000 + 2 H1 0 0 0 1 1 + H2 0.170645 0.000000 + 3 OR 0 0 0 1 1 + OS -0.365330 0.000000 + 4 C2 0 0 0 1 1 + CT 0.081809 0.000000 + 5 H2 0 0 0 1 1 + H1 0.162189 0.000000 + 6 O2 0 0 0 1 1 + OH -0.599983 0.000000 + 7 HO2 0 0 0 1 1 + HO 0.340524 0.000000 + 8 C3 0 0 0 1 1 + CT 0.078232 0.000000 + 9 H3 0 0 0 1 1 + H1 0.160184 0.000000 + 10 O3 0 0 0 1 1 + OH -0.605072 0.000000 + 11 HO3 0 0 0 1 1 + HO 0.409833 0.000000 + 12 C4 0 0 0 1 1 + CT 0.095775 0.000000 + 13 H4 0 0 0 1 1 + H1 0.136486 0.000000 + 14 O4 0 0 0 1 1 + OH -0.634070 0.000000 + 15 HO4 0 0 0 1 1 + HO 0.467736 0.000000 + 16 C5 0 0 0 1 1 + CT 0.010339 0.000000 + 17 H5 0 0 0 1 1 + H1 0.151057 0.000000 + 18 C6 0 0 0 1 1 + CT -0.014409 0.000000 + 192H6 0 0 0 1 1 + H1 0.104895 0.000000 + 203H6 0 0 0 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fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$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 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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 new file mode 100644 index 0000000..9164061 --- /dev/null +++ b/src/data/amber_q/lps_Pa/GL6.frg @@ -0,0 +1,49 @@ +# 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 new file mode 100644 index 0000000..36522f9 --- /dev/null +++ b/src/data/amber_q/lps_Pa/GL6.sgm @@ -0,0 +1,275 @@ +# 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 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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 new file mode 100644 index 0000000..d426122 --- /dev/null +++ b/src/data/amber_q/lps_Pa/GL7.frg @@ -0,0 +1,51 @@ +# 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 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/GL7.sgm b/src/data/amber_q/lps_Pa/GL7.sgm new file mode 100644 index 0000000..875689d --- /dev/null +++ b/src/data/amber_q/lps_Pa/GL7.sgm @@ -0,0 +1,287 @@ +# 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 0.030888 0.000000 + 2 H1 0 0 0 1 1 + H2 0.175753 0.000000 + 3 OR 0 0 0 1 1 + OS -0.493642 0.000000 + 4 C2 0 0 0 1 1 + CT 0.183712 0.000000 + 5 H2 0 0 0 1 1 + H1 0.071613 0.000000 + 6 O2 0 0 0 1 1 + OH -0.661663 0.000000 + 7 HO2 0 0 0 1 1 + HO 0.439450 0.000000 + 8 C3 0 0 0 1 1 + CT 0.297712 0.000000 + 9 H3 0 0 0 1 1 + H1 0.035153 0.000000 + 10 O3 0 0 0 1 1 + OH -0.718691 0.000000 + 11 HO3 0 0 0 1 1 + HO 0.429136 0.000000 + 12 C4 0 0 0 1 1 + CT 0.045111 0.000000 + 13 H4 0 0 0 1 1 + H1 0.084908 0.000000 + 14 O4 0 0 0 1 1 + OH -0.648695 0.000000 + 15 HO4 0 0 0 1 1 + HO 0.421719 0.000000 + 16 C5 0 0 0 1 1 + CT 0.126032 0.000000 + 17 H5 0 0 0 1 1 + H1 0.130527 0.000000 + 18 C6 0 0 0 1 1 + CT 0.258980 0.000000 + 192H6 0 0 0 1 1 + H1 0.034407 0.000000 + 203H6 0 0 0 1 1 + H1 0.034407 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--git a/src/data/amber_q/lps_Pa/HDH.frg b/src/data/amber_q/lps_Pa/HDH.frg new file mode 100644 index 0000000..a3a4290 --- /dev/null +++ b/src/data/amber_q/lps_Pa/HDH.frg @@ -0,0 +1,34 @@ +# 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/lps_Pa/HDH.sgm 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-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/lps_Pa/HDO.sgm b/src/data/amber_q/lps_Pa/HDO.sgm new file mode 100644 index 0000000..8b7661c --- /dev/null +++ b/src/data/amber_q/lps_Pa/HDO.sgm @@ -0,0 +1,157 @@ +# 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 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 -0.094474 0.000000 + 7 H3 0 0 0 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automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$HEP + 22 1 1 0 +HEP + 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 -0.100000 0.000000 + 142H5 HC 0 0 0 1 1 0.050000 0.000000 + 153H5 HC 0 0 0 1 1 0.050000 0.000000 + 16 C6 CT 0 0 0 1 1 -0.100000 0.000000 + 172H6 HC 0 0 0 1 1 0.050000 0.000000 + 183H6 HC 0 0 0 1 1 0.050000 0.000000 + 19 C7 CT 0 0 0 1 1 -0.150000 0.000000 + 202H7 HC 0 0 0 1 1 0.050000 0.000000 + 213H7 HC 0 0 0 1 1 0.050000 0.000000 + 224H7 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b/src/data/amber_q/lps_Pa/HP4.frg new file mode 100644 index 0000000..03eef07 --- /dev/null +++ b/src/data/amber_q/lps_Pa/HP4.frg @@ -0,0 +1,47 @@ +# 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 0.000000 + 10 C4 CT 5 0 0 1 1 -0.050000 0.000000 + 11 H4 H1 0 0 0 1 1 0.050000 0.000000 + 12 O4 OG 6 0 0 1 1 -0.300000 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 C6 CT 7 0 0 1 1 -0.050000 0.000000 + 16 H6 H1 0 0 0 1 1 0.050000 0.000000 + 17 C7 CT 0 0 0 1 1 0.200000 0.000000 + 182H7 H1 0 0 0 1 1 0.050000 0.000000 + 193H7 H1 0 0 0 1 1 0.050000 0.000000 + 20 H7 H1 0 0 0 1 1 0.050000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 3 13 + 4 6 + 4 7 + 6 10 + 6 11 + 6 12 + 8 9 + 8 17 + 10 13 + 10 14 + 13 15 + 13 16 + 15 17 + 15 20 + 17 18 + 17 19 diff --git a/src/data/amber_q/lps_Pa/HP4.sgm b/src/data/amber_q/lps_Pa/HP4.sgm new file mode 100644 index 0000000..b012eb8 --- /dev/null +++ b/src/data/amber_q/lps_Pa/HP4.sgm @@ -0,0 +1,245 @@ +# This is an automatically generated segment file +# + 4.600000 + 20 20 35 45 0 0 1 1 + 0.000000 + 1 C1 0 0 0 1 1 + AC 0.466075 0.000000 + 2 O1 3 0 0 1 1 + OG -0.079506 0.000000 + 3 OR 0 0 0 1 1 + OS -0.455698 0.000000 + 4 C2 4 0 0 1 1 + CT -0.157271 0.000000 + 5 H2 0 0 0 1 1 + H2 -0.029617 0.000000 + 6 C3 0 0 0 1 1 + CT 0.108269 0.000000 + 7 H3 0 0 0 1 1 + H1 0.167743 0.000000 + 8 O3 0 0 0 1 1 + OH -0.608041 0.000000 + 9 HO3 0 0 0 1 1 + HO 0.393759 0.000000 + 10 C4 5 0 0 1 1 + CT -0.153131 0.000000 + 11 H4 0 0 0 1 1 + H1 0.117228 0.000000 + 12 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+ 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/lps_Pa/HP5.frg b/src/data/amber_q/lps_Pa/HP5.frg new file mode 100644 index 0000000..097bdfd --- /dev/null +++ b/src/data/amber_q/lps_Pa/HP5.frg @@ -0,0 +1,65 @@ +# 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/lps_Pa/HP5.sgm b/src/data/amber_q/lps_Pa/HP5.sgm new file mode 100644 index 0000000..a7f2594 --- /dev/null +++ b/src/data/amber_q/lps_Pa/HP5.sgm @@ -0,0 +1,373 @@ +# 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 + 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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/lps_Pa/KD4.frg b/src/data/amber_q/lps_Pa/KD4.frg new file mode 100644 index 0000000..55afd7d --- /dev/null +++ b/src/data/amber_q/lps_Pa/KD4.frg @@ -0,0 +1,55 @@ +# 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/lps_Pa/KD4.sgm b/src/data/amber_q/lps_Pa/KD4.sgm new file mode 100644 index 0000000..ea87111 --- /dev/null +++ b/src/data/amber_q/lps_Pa/KD4.sgm @@ -0,0 +1,307 @@ +# 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 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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/lps_Pa/KD5.frg b/src/data/amber_q/lps_Pa/KD5.frg new file mode 100644 index 0000000..5e2171b --- /dev/null +++ b/src/data/amber_q/lps_Pa/KD5.frg @@ -0,0 +1,61 @@ +# 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/lps_Pa/KD5.sgm b/src/data/amber_q/lps_Pa/KD5.sgm new file mode 100644 index 0000000..64fb001 --- /dev/null +++ b/src/data/amber_q/lps_Pa/KD5.sgm @@ -0,0 +1,353 @@ +# 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 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0.000000 0.00000E+00 + 68 21 19 23 25 0 0 + 0 0.000000 0.00000E+00 + 69 21 19 23 26 0 0 + 0 0.000000 0.00000E+00 + 70 19 23 26 27 0 0 + 0 0.000000 0.00000E+00 + 71 24 23 26 27 0 0 + 0 0.000000 0.00000E+00 + 72 25 23 26 27 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/lps_Pa/PET.frg b/src/data/amber_q/lps_Pa/PET.frg new file mode 100644 index 0000000..32fef1d --- /dev/null +++ b/src/data/amber_q/lps_Pa/PET.frg @@ -0,0 +1,38 @@ +# 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/lps_Pa/PET.sgm b/src/data/amber_q/lps_Pa/PET.sgm new file mode 100644 index 0000000..5f5d6cb --- /dev/null +++ b/src/data/amber_q/lps_Pa/PET.sgm @@ -0,0 +1,187 @@ +# 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/lps_Pa/PO4.frg b/src/data/amber_q/lps_Pa/PO4.frg new file mode 100644 index 0000000..619f3e1 --- /dev/null +++ b/src/data/amber_q/lps_Pa/PO4.frg @@ -0,0 +1,14 @@ +# 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 new file mode 100644 index 0000000..0436063 --- /dev/null +++ b/src/data/amber_q/lps_Pa/PO4.sgm @@ -0,0 +1,35 @@ +# 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/lps_Pa/RH2.frg b/src/data/amber_q/lps_Pa/RH2.frg new file mode 100644 index 0000000..6d7ce2c --- /dev/null +++ b/src/data/amber_q/lps_Pa/RH2.frg @@ -0,0 +1,47 @@ +# 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/lps_Pa/RH2.sgm b/src/data/amber_q/lps_Pa/RH2.sgm new file mode 100644 index 0000000..7b6754c --- /dev/null +++ b/src/data/amber_q/lps_Pa/RH2.sgm @@ -0,0 +1,263 @@ +# 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 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 new file mode 100644 index 0000000..1cf9d5b --- /dev/null +++ b/src/data/amber_q/lps_ec/BU1.frg @@ -0,0 +1,34 @@ +# 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 new file mode 100644 index 0000000..b61690e --- /dev/null +++ b/src/data/amber_q/lps_ec/BU2.frg @@ -0,0 +1,32 @@ +# 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 +# +$BU2 + 12 1 1 0 +BU2 + 1 C1 CT 3 0 0 1 1 -0.263991 0.000000 + 22H1 HC 0 0 0 1 1 0.073152 0.000000 + 33H1 HC 0 0 0 1 1 0.073152 0.000000 + 4 C2 CT 0 0 0 1 1 0.035826 0.000000 + 52H2 HC 0 0 0 1 1 -0.119366 0.000000 + 63H2 HC 0 0 0 1 1 -0.119366 0.000000 + 7 C3 CT 0 0 0 1 1 0.107797 0.000000 + 82H3 HC 0 0 0 1 1 -0.024820 0.000000 + 93H3 HC 0 0 0 1 1 -0.024820 0.000000 + 10 C4 CT 4 0 0 1 1 -0.195478 0.000000 + 112H4 HC 0 0 0 1 1 0.228957 0.000000 + 123H4 HC 0 0 0 1 1 0.228957 0.000000 + 1 2 + 1 3 + 1 4 + 4 5 + 4 6 + 4 7 + 7 8 + 7 9 + 7 10 + 10 11 + 10 12 diff --git a/src/data/amber_q/lps_ec/GA1.frg b/src/data/amber_q/lps_ec/GA1.frg new file mode 100644 index 0000000..5c27f05 --- /dev/null +++ b/src/data/amber_q/lps_ec/GA1.frg @@ -0,0 +1,55 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges determined from a three-stage RESP fit +# for the Rough LPS of e coli with counter ions +# 07/14/06 10:35:31 +# +$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 new file mode 100644 index 0000000..ee054b0 --- /dev/null +++ b/src/data/amber_q/lps_ec/GL1.frg @@ -0,0 +1,47 @@ +# 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 +# +$GL1 + 19 1 1 0 +GL1 + 1 C1 AC 0 0 0 1 1 0.183946 0.000000 + 2 H1 H2 0 0 0 1 1 0.092269 0.000000 + 3 O1 OS 3 0 0 1 1 0.142115 0.000000 + 4 C2 CT 0 0 0 1 1 0.487700 0.000000 + 5 H2 H1 0 0 0 1 1 0.063090 0.000000 + 6 O2 OH 0 0 0 1 1 -1.053101 0.000000 + 7 HO2 HO 0 0 0 1 1 0.554009 0.000000 + 8 C3 CT 4 0 0 1 1 -0.301894 0.000000 + 9 H3 H1 0 0 0 1 1 0.098353 0.000000 + 10 C4 CT 0 0 0 1 1 0.606714 0.000000 + 11 H4 H1 0 0 0 1 1 -0.060495 0.000000 + 12 O4 OH 0 0 0 1 1 -0.833144 0.000000 + 13 HO4 HO 0 0 0 1 1 0.425334 0.000000 + 14 C5 CT 0 0 0 1 1 0.404266 0.000000 + 15 H5 H1 0 0 0 1 1 -0.166015 0.000000 + 16 C6 CT 5 0 0 1 1 -0.375243 0.000000 + 172H6 H1 0 0 0 1 1 0.142981 0.000000 + 183H6 H1 0 0 0 1 1 0.142981 0.000000 + 19 OR OS 0 0 0 1 1 -0.553867 0.000000 + 1 2 + 1 3 + 1 4 + 1 19 + 4 5 + 4 6 + 4 8 + 6 7 + 8 9 + 8 10 + 10 11 + 10 12 + 10 14 + 12 13 + 14 15 + 14 16 + 14 19 + 16 17 + 16 18 diff --git a/src/data/amber_q/lps_ec/GL2.frg b/src/data/amber_q/lps_ec/GL2.frg new file mode 100644 index 0000000..34bed82 --- /dev/null +++ b/src/data/amber_q/lps_ec/GL2.frg @@ -0,0 +1,51 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges determined from a three-stage RESP fit +# for the Rough LPS of e coli with counter ions +# 07/14/06 10:35:31 +# +$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 new file mode 100644 index 0000000..bd50437 --- /dev/null +++ b/src/data/amber_q/lps_ec/GL3.frg @@ -0,0 +1,51 @@ +# 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 +# +$GL3 + 21 1 1 0 +GL3 + 1 C1 AC 0 0 0 1 1 0.573279 0.000000 + 2 H1 H2 0 0 0 1 1 0.108300 0.000000 + 3 O1 OS 3 0 0 1 1 -0.306364 0.000000 + 4 C2 CT 0 0 0 1 1 0.177942 0.000000 + 5 H2 H1 0 0 0 1 1 0.092618 0.000000 + 6 O2 OH 0 0 0 1 1 -0.718049 0.000000 + 7 HO2 HO 0 0 0 1 1 0.415211 0.000000 + 8 C3 CT 0 0 0 1 1 0.325435 0.000000 + 9 H3 H1 0 0 0 1 1 0.076482 0.000000 + 10 O3 OH 0 0 0 1 1 -0.795236 0.000000 + 11 HO3 HO 0 0 0 1 1 0.464025 0.000000 + 12 C4 CT 0 0 0 1 1 0.170032 0.000000 + 13 H4 H1 0 0 0 1 1 -0.033343 0.000000 + 14 O4 OH 0 0 0 1 1 -0.688254 0.000000 + 15 HO4 HO 0 0 0 1 1 0.325372 0.000000 + 16 C5 CT 0 0 0 1 1 0.633759 0.000000 + 17 H5 H1 0 0 0 1 1 0.006036 0.000000 + 18 C6 CT 4 0 0 1 1 -0.248292 0.000000 + 192H6 H1 0 0 0 1 1 0.101066 0.000000 + 203H6 H1 0 0 0 1 1 0.101066 0.000000 + 21 OR OS 0 0 0 1 1 -0.781085 0.000000 + 1 2 + 1 3 + 1 4 + 1 21 + 4 5 + 4 6 + 4 8 + 6 7 + 8 9 + 8 10 + 8 12 + 10 11 + 12 13 + 12 14 + 12 16 + 14 15 + 16 17 + 16 18 + 16 21 + 18 19 + 18 20 diff --git a/src/data/amber_q/lps_ec/GN1.frg b/src/data/amber_q/lps_ec/GN1.frg new file mode 100644 index 0000000..c7f3b57 --- /dev/null +++ b/src/data/amber_q/lps_ec/GN1.frg @@ -0,0 +1,55 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges determined from a three-stage RESP fit +# for the Rough LPS of e coli with counter ions +# 07/14/06 08:58:30 +# +$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 new file mode 100644 index 0000000..7d5a454 --- /dev/null +++ b/src/data/amber_q/lps_ec/GN2.frg @@ -0,0 +1,53 @@ +# 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 +# +$GN2 + 22 1 1 0 +GN2 + 1 C1 AC 0 0 0 1 1 0.867086 0.000000 + 2 H1 H2 0 0 0 1 1 0.027072 0.000000 + 3 O1 OS 3 0 0 1 1 -0.352386 0.000000 + 4 C2 CT 0 0 0 1 1 0.087392 0.000000 + 5 H2 H1 0 0 0 1 1 0.644627 0.000000 + 6 N N 0 1 0 1 1 -0.482697 0.000000 + 7 H H 0 0 0 1 1 0.245772 0.000000 + 8 C C 4 1 0 1 1 0.842243 0.000000 + 9 O O 0 0 0 1 1 -0.644087 0.000000 + 10 C3 CT 0 0 0 1 1 -0.566141 0.000000 + 11 H3 H1 0 0 0 1 1 0.436671 0.000000 + 12 O3 OS 0 0 0 1 1 -0.576950 0.000000 + 13 CO3 C 5 1 0 1 1 0.821854 0.000000 + 14 OO3 O 0 0 0 1 1 -0.653878 0.000000 + 15 C4 CT 6 0 0 1 1 -0.437006 0.000000 + 16 H4 H1 0 0 0 1 1 0.057250 0.000000 + 17 C5 CT 0 0 0 1 1 1.056769 0.000000 + 18 H5 H1 0 0 0 1 1 -0.185588 0.000000 + 19 C6 CT 7 0 0 1 1 -0.579400 0.000000 + 202H6 H1 0 0 0 1 1 0.127390 0.000000 + 213H6 H1 0 0 0 1 1 0.127390 0.000000 + 22 OR OS 0 0 0 1 1 -0.863384 0.000000 + 1 2 + 1 3 + 1 4 + 1 22 + 4 5 + 4 6 + 4 10 + 6 7 + 6 8 + 8 9 + 10 11 + 10 12 + 10 15 + 12 13 + 13 14 + 15 16 + 15 17 + 17 18 + 17 19 + 17 22 + 19 20 + 19 21 diff --git a/src/data/amber_q/lps_ec/HE1.frg b/src/data/amber_q/lps_ec/HE1.frg new file mode 100644 index 0000000..47c53b7 --- /dev/null +++ b/src/data/amber_q/lps_ec/HE1.frg @@ -0,0 +1,55 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges determined from a three-stage RESP fit +# for the Rough LPS of e coli with counter ions +# 07/14/06 10:35:31 +# +$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 new file mode 100644 index 0000000..ea2906f --- /dev/null +++ b/src/data/amber_q/lps_ec/HE2.frg @@ -0,0 +1,51 @@ +# 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 +# +$HE2 + 21 1 1 0 +HE2 + 1 C1 AC 0 0 0 1 1 0.055732 0.000000 + 2 H1 H2 0 0 0 1 1 0.297481 0.000000 + 3 O1 OS 3 0 0 1 1 -0.009603 0.000000 + 4 C2 CT 0 0 0 1 1 0.486124 0.000000 + 5 H2 H1 0 0 0 1 1 0.052431 0.000000 + 6 O2 OH 0 0 0 1 1 -1.072662 0.000000 + 7 HO2 HO 0 0 0 1 1 0.424104 0.000000 + 8 C3 CT 4 0 0 1 1 -0.150164 0.000000 + 9 H3 H1 0 0 0 1 1 0.107220 0.000000 + 10 C4 CT 5 0 0 1 1 -0.202032 0.000000 + 11 H4 H1 0 0 0 1 1 0.010899 0.000000 + 12 C5 CT 0 0 0 1 1 0.499131 0.000000 + 13 H5 H1 0 0 0 1 1 0.004472 0.000000 + 14 C6 CT 0 0 0 1 1 0.438346 0.000000 + 15 H6 H1 0 0 0 1 1 0.094474 0.000000 + 16 O6 OH 0 0 0 1 1 -0.956445 0.000000 + 17 HO6 HO 0 0 0 1 1 0.658432 0.000000 + 18 C7 CT 6 0 0 1 1 -0.313208 0.000000 + 192H7 H1 0 0 0 1 1 0.071185 0.000000 + 203H7 H1 0 0 0 1 1 0.071185 0.000000 + 21 OR OS 0 0 0 1 1 -0.567101 0.000000 + 1 2 + 1 3 + 1 4 + 1 21 + 4 5 + 4 6 + 4 8 + 6 7 + 8 9 + 8 10 + 10 11 + 10 12 + 12 13 + 12 14 + 12 21 + 14 15 + 14 16 + 14 18 + 16 17 + 18 19 + 18 20 diff --git a/src/data/amber_q/lps_ec/HE3.frg b/src/data/amber_q/lps_ec/HE3.frg new file mode 100644 index 0000000..88b156a --- /dev/null +++ b/src/data/amber_q/lps_ec/HE3.frg @@ -0,0 +1,63 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges determined from a three-stage RESP fit +# for the Rough LPS of e coli with counter ions +# 07/14/06 10:35:31 +# +$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 new file mode 100644 index 0000000..297681f --- /dev/null +++ b/src/data/amber_q/lps_ec/HE4.frg @@ -0,0 +1,63 @@ +# 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 +# +$HE4 + 27 1 1 0 +HE4 + 1 C1 AC 0 0 0 1 1 0.543249 0.000000 + 2 H1 H2 0 0 0 1 1 0.053887 0.000000 + 3 O1 OS 3 0 0 1 1 -0.289124 0.000000 + 4 C2 CT 0 0 0 1 1 0.207822 0.000000 + 5 H2 H1 0 0 0 1 1 0.074666 0.000000 + 6 O2 OH 0 0 0 1 1 -0.814166 0.000000 + 7 HO2 HO 0 0 0 1 1 0.490041 0.000000 + 8 C3 CT 0 0 0 1 1 0.578052 0.000000 + 9 H3 H1 0 0 0 1 1 -0.059410 0.000000 + 10 O3 OH 0 0 0 1 1 -0.827632 0.000000 + 11 HO3 HO 0 0 0 1 1 0.468295 0.000000 + 12 C4 CT 0 0 0 1 1 0.014820 0.000000 + 13 H4 H1 0 0 0 1 1 0.072476 0.000000 + 14 O4 OH 0 0 0 1 1 -0.741547 0.000000 + 15 HO4 HO 0 0 0 1 1 0.436432 0.000000 + 16 C5 CT 0 0 0 1 1 0.397046 0.000000 + 17 H5 H1 0 0 0 1 1 0.048543 0.000000 + 18 C6 CT 0 0 0 1 1 0.261450 0.000000 + 19 H6 H1 0 0 0 1 1 -0.001659 0.000000 + 20 O6 OH 0 0 0 1 1 -0.726431 0.000000 + 21 HO6 HO 0 0 0 1 1 0.435584 0.000000 + 22 C7 CT 0 0 0 1 1 0.323405 0.000000 + 232H7 H1 0 0 0 1 1 0.003574 0.000000 + 243H7 H1 0 0 0 1 1 0.003574 0.000000 + 25 O7 OH 0 0 0 1 1 -0.723675 0.000000 + 26 HO7 HO 0 0 0 1 1 0.449974 0.000000 + 27 OR OS 0 0 0 1 1 -0.679246 0.000000 + 1 2 + 1 3 + 1 4 + 1 27 + 4 5 + 4 6 + 4 8 + 6 7 + 8 9 + 8 10 + 8 12 + 10 11 + 12 13 + 12 14 + 12 16 + 14 15 + 16 17 + 16 18 + 16 27 + 18 19 + 18 20 + 18 22 + 20 21 + 22 23 + 22 24 + 22 25 + 25 26 diff --git a/src/data/amber_q/lps_ec/KD1.frg b/src/data/amber_q/lps_ec/KD1.frg new file mode 100644 index 0000000..66707e5 --- /dev/null +++ b/src/data/amber_q/lps_ec/KD1.frg @@ -0,0 +1,57 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges determined from a three-stage RESP fit +# for the Rough LPS of e coli with counter ions +# 07/14/06 10:35:31 +# +$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 new file mode 100644 index 0000000..8c61822 --- /dev/null +++ b/src/data/amber_q/lps_ec/KD2.frg @@ -0,0 +1,65 @@ +# 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 +# +$KD2 + 28 1 1 0 +KD2 + 1 C1 C 0 1 0 1 1 1.194884 0.000000 + 2 O11 O2 0 0 0 1 1 -1.006920 0.000000 + 3 O12 O2 0 0 0 1 1 -1.032685 0.000000 + 4 C2 AC 0 0 0 1 1 0.247898 0.000000 + 5 O2 OS 3 0 0 1 1 -0.169823 0.000000 + 6 C3 CT 0 0 0 1 1 -0.112596 0.000000 + 72H3 HC 0 0 0 1 1 0.029839 0.000000 + 83H3 HC 0 0 0 1 1 0.029839 0.000000 + 9 C4 CT 0 0 0 1 1 0.398654 0.000000 + 10 H4 H1 0 0 0 1 1 -0.021858 0.000000 + 11 O4 OH 0 0 0 1 1 -0.812111 0.000000 + 12 HO4 HO 0 0 0 1 1 0.469651 0.000000 + 13 C5 CT 0 0 0 1 1 0.444025 0.000000 + 14 H5 H1 0 0 0 1 1 -0.039673 0.000000 + 15 O5 OH 0 0 0 1 1 -0.806948 0.000000 + 16 HO5 HO 0 0 0 1 1 0.460309 0.000000 + 17 C6 CT 0 0 0 1 1 0.214383 0.000000 + 18 H6 H1 0 0 0 1 1 0.052915 0.000000 + 19 C7 CT 0 0 0 1 1 0.404323 0.000000 + 20 H7 H1 0 0 0 1 1 0.015334 0.000000 + 21 O7 OH 0 0 0 1 1 -0.891275 0.000000 + 22 HO7 HO 0 0 0 1 1 0.507523 0.000000 + 23 C8 CT 0 0 0 1 1 0.152401 0.000000 + 242H8 H1 0 0 0 1 1 0.030152 0.000000 + 253H8 H1 0 0 0 1 1 0.030152 0.000000 + 26 O8 OH 0 0 0 1 1 -0.701123 0.000000 + 27 HO8 HO 0 0 0 1 1 0.451598 0.000000 + 28 OR OS 0 0 0 1 1 -0.538866 0.000000 + 1 2 + 1 3 + 1 4 + 4 5 + 4 6 + 4 28 + 6 7 + 6 8 + 6 9 + 9 10 + 9 11 + 9 13 + 11 12 + 13 14 + 13 15 + 13 17 + 15 16 + 17 18 + 17 19 + 17 28 + 19 20 + 19 21 + 19 23 + 21 22 + 23 24 + 23 25 + 23 26 + 26 27 diff --git a/src/data/amber_q/lps_ec/PO4.frg b/src/data/amber_q/lps_ec/PO4.frg new file mode 100644 index 0000000..e364974 --- /dev/null +++ b/src/data/amber_q/lps_ec/PO4.frg @@ -0,0 +1,18 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges determined from a three-stage RESP fit +# for the Rough LPS of e coli with counter ions +# 07/14/06 09:21:31 +# +$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 new file mode 100644 index 0000000..71e9a5c --- /dev/null +++ b/src/data/amber_q/lps_ec/POC.frg @@ -0,0 +1,35 @@ +# 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 +# +$POC + 14 1 1 0 +POC + 1 C1 CT 3 0 0 1 1 -0.104211 0.000000 + 22H1 HC 0 0 0 1 1 0.010288 0.000000 + 33H1 HC 0 0 0 1 1 0.010288 0.000000 + 4 C2 CT 0 0 0 1 1 0.330088 0.000000 + 5 H2 H1 0 0 0 1 1 -0.000292 0.000000 + 6 O2 OS 0 0 0 1 1 -0.633243 0.000000 + 7 C3 CT 4 0 0 1 1 0.016752 0.000000 + 82H3 HC 0 0 0 1 1 0.001054 0.000000 + 93H3 HC 0 0 0 1 1 0.001054 0.000000 + 10 C4 C 0 1 0 1 1 0.782302 0.000000 + 11 O4 O 0 0 0 1 1 -0.540273 0.000000 + 12 C5 CT 5 0 0 1 1 -0.017987 0.000000 + 132H5 HC 0 0 0 1 1 0.072090 0.000000 + 143H5 HC 0 0 0 1 1 0.072090 0.000000 + 1 2 + 1 3 + 1 4 + 4 5 + 4 6 + 4 7 + 6 10 + 7 8 + 7 9 + 10 11 + 10 12 + 12 13 + 12 14 diff --git a/src/data/amber_q/lps_ec/POH.frg b/src/data/amber_q/lps_ec/POH.frg new file mode 100644 index 0000000..dbdd0f0 --- /dev/null +++ b/src/data/amber_q/lps_ec/POH.frg @@ -0,0 +1,28 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges determined from a three-stage RESP fit +# for the Rough LPS of e coli with counter ions +# 07/14/06 09:21:31 +# +$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 new file mode 100644 index 0000000..b2db1a7 --- /dev/null +++ b/src/data/amber_q/lps_ec/PT1.frg @@ -0,0 +1,40 @@ +# 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 +# +$PT1 + 16 1 1 0 +PT1 + 1 C1 CT 3 0 0 1 1 0.195684 0.000000 + 22H1 HC 0 0 0 1 1 -0.062894 0.000000 + 33H1 HC 0 0 0 1 1 -0.062894 0.000000 + 4 C2 CT 0 0 0 1 1 0.011013 0.000000 + 52H2 HC 0 0 0 1 1 0.029913 0.000000 + 63H2 HC 0 0 0 1 1 0.029913 0.000000 + 7 C3 CT 0 0 0 1 1 -0.682627 0.000000 + 82H3 HC 0 0 0 1 1 0.218569 0.000000 + 93H3 HC 0 0 0 1 1 0.218569 0.000000 + 10 C4 CT 0 0 0 1 1 0.107450 0.000000 + 112H4 HC 0 0 0 1 1 0.035748 0.000000 + 123H4 HC 0 0 0 1 1 0.035748 0.000000 + 13 C5 CT 0 0 0 1 1 -0.030578 0.000000 + 142H5 HC 0 0 0 1 1 -0.014538 0.000000 + 153H5 HC 0 0 0 1 1 -0.014538 0.000000 + 164H5 HC 0 0 0 1 1 -0.014538 0.000000 + 1 2 + 1 3 + 1 4 + 4 5 + 4 6 + 4 7 + 7 8 + 7 9 + 7 10 + 10 11 + 10 12 + 10 13 + 13 14 + 13 15 + 13 16 diff --git a/src/data/amber_q/lps_ec/PT2.frg b/src/data/amber_q/lps_ec/PT2.frg new file mode 100644 index 0000000..f97d6c3 --- /dev/null +++ b/src/data/amber_q/lps_ec/PT2.frg @@ -0,0 +1,38 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges determined from a three-stage RESP fit +# for the Rough LPS of e coli with counter ions +# 07/14/06 09:21:31 +# +$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 new file mode 100644 index 0000000..631b118 --- /dev/null +++ b/src/data/amber_s/ACE.frg @@ -0,0 +1,14 @@ +$ACE + 6 1 1 0 +ACE + 12HH3 HC 0 0 0 1 1 0.112300 0.000000 + 2 CH3 CT 0 0 0 1 1 -0.366200 0.000000 + 33HH3 HC 0 0 0 1 1 0.112300 0.000000 + 44HH3 HC 0 0 0 1 1 0.112300 0.000000 + 5 C C 2 1 0 1 1 0.597200 0.000000 + 6 O O 0 0 0 1 1 -0.567900 0.000000 + 2 1 + 3 2 + 4 2 + 5 2 + 6 5 diff --git a/src/data/amber_s/ACE_N.sgm b/src/data/amber_s/ACE_N.sgm new file mode 100644 index 0000000..2b30a4b --- /dev/null +++ b/src/data/amber_s/ACE_N.sgm @@ -0,0 +1,47 @@ +# +$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 new file mode 100644 index 0000000..effc66e --- /dev/null +++ b/src/data/amber_s/ALA.frg @@ -0,0 +1,16 @@ +$ALA + 10 1 1 0 +ALA + 1 N N 1 1 0 1 1 -0.415700 0.000000 + 2 H H 0 0 0 1 1 0.271900 0.000000 + 3 CA CT 0 0 0 1 1 0.033700 0.000000 + 4 HA H1 0 0 0 1 1 0.082300 0.000000 + 5 CB CT 0 0 0 1 1 -0.182500 0.000000 + 62HB HC 0 0 0 1 1 0.060300 0.000000 + 73HB HC 0 0 0 1 1 0.060300 0.000000 + 84HB HC 0 0 0 1 1 0.060300 0.000000 + 9 C C 2 1 0 1 1 0.597300 0.000000 + 10 O O 0 0 0 1 1 -0.567900 0.000000 + 2 1 3 9 10 + 4 3 5 6 + 7 5 8 diff --git a/src/data/amber_s/ALA.sgm b/src/data/amber_s/ALA.sgm new file mode 100644 index 0000000..2a8abe7 --- /dev/null +++ b/src/data/amber_s/ALA.sgm @@ -0,0 +1,102 @@ +# +$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 new file mode 100644 index 0000000..806401c --- /dev/null +++ b/src/data/amber_s/ALA_C.frg @@ -0,0 +1,24 @@ +$ALA_C + 11 1 1 0 +ALA_C + 1 N N 1 1 0 1 1 -0.382100 0.000000 + 2 H H 0 0 0 1 1 0.268100 0.000000 + 3 CA CT 0 0 0 1 1 -0.174700 0.000000 + 4 HA H1 0 0 0 1 1 0.106700 0.000000 + 5 CB CT 0 0 0 1 1 -0.209300 0.000000 + 62HB HC 0 0 0 1 1 0.076400 0.000000 + 73HB HC 0 0 0 1 1 0.076400 0.000000 + 84HB HC 0 0 0 1 1 0.076400 0.000000 + 9 C C 0 1 0 1 1 0.773100 0.000000 + 10 O O2 0 0 0 1 1 -0.805500 0.000000 + 11 OXT O2 0 0 0 1 1 -0.805500 0.000000 + 2 1 + 3 1 + 4 3 + 5 3 + 6 5 + 7 5 + 8 5 + 9 3 + 10 9 + 11 9 diff --git a/src/data/amber_s/ALA_C.sgm b/src/data/amber_s/ALA_C.sgm new file mode 100644 index 0000000..3cadd5d --- /dev/null +++ b/src/data/amber_s/ALA_C.sgm @@ -0,0 +1,117 @@ +# +$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 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/ALA_N.frg b/src/data/amber_s/ALA_N.frg new file mode 100644 index 0000000..73ce033 --- /dev/null +++ b/src/data/amber_s/ALA_N.frg @@ -0,0 +1,26 @@ +$ALA_N + 12 1 1 0 +ALA_N + 1 N N3 0 0 0 1 1 0.141400 0.000000 + 22H H 0 0 0 1 1 0.199700 0.000000 + 33H H 0 0 0 1 1 0.199700 0.000000 + 44H H 0 0 0 1 1 0.199700 0.000000 + 5 CA CT 0 0 0 1 1 0.096200 0.000000 + 6 HA HP 0 0 0 1 1 0.088900 0.000000 + 7 CB CT 0 0 0 1 1 -0.059700 0.000000 + 82HB HC 0 0 0 1 1 0.030000 0.000000 + 93HB HC 0 0 0 1 1 0.030000 0.000000 + 104HB HC 0 0 0 1 1 0.030000 0.000000 + 11 C C 2 1 0 1 1 0.616300 0.000000 + 12 O O 0 0 0 1 1 -0.572200 0.000000 + 2 1 + 3 1 + 4 1 + 5 1 + 6 5 + 7 5 + 8 7 + 9 7 + 10 7 + 11 5 + 12 11 diff --git a/src/data/amber_s/ALA_N.sgm b/src/data/amber_s/ALA_N.sgm new file mode 100644 index 0000000..8520a3b --- /dev/null +++ b/src/data/amber_s/ALA_N.sgm @@ -0,0 +1,131 @@ +# +$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 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100644 index 0000000..6b0c3cf --- /dev/null +++ b/src/data/amber_s/ARG.frg @@ -0,0 +1,50 @@ +$ARG + 24 1 1 0 +ARG + 1 N N 1 1 0 1 1 -0.347900 0.000000 + 2 H H 0 0 0 1 1 0.274700 0.000000 + 3 CA CT 0 0 0 1 1 -0.263700 0.000000 + 4 HA H1 0 0 0 1 1 0.156000 0.000000 + 5 CB CT 0 0 0 1 1 -0.000700 0.000000 + 62HB HC 0 0 0 1 1 0.032700 0.000000 + 73HB HC 0 0 0 1 1 0.032700 0.000000 + 8 CG CT 0 0 0 1 1 0.039000 0.000000 + 92HG HC 0 0 0 1 1 0.028500 0.000000 + 103HG HC 0 0 0 1 1 0.028500 0.000000 + 11 CD CT 0 0 0 1 1 0.048600 0.000000 + 122HD H1 0 0 0 1 1 0.068700 0.000000 + 133HD H1 0 0 0 1 1 0.068700 0.000000 + 14 NE N2 0 1 0 1 1 -0.529500 0.000000 + 15 HE H 0 0 0 1 1 0.345600 0.000000 + 16 CZ CA 0 1 0 1 1 0.807600 0.000000 + 17 NH1 N2 0 1 0 1 1 -0.862700 0.000000 + 182HH1 H 0 0 0 1 1 0.447800 0.000000 + 193HH1 H 0 0 0 1 1 0.447800 0.000000 + 20 NH2 N2 0 1 0 1 1 -0.862700 0.000000 + 212HH2 H 0 0 0 1 1 0.447800 0.000000 + 223HH2 H 0 0 0 1 1 0.447800 0.000000 + 23 C C 2 1 0 1 1 0.734100 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0.00000E+00 + 1 5 9 8 10 0 0 + 0 0.000000 0.00000E+00 + 2 3 12 11 13 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/ASP_N.frg b/src/data/amber_s/ASP_N.frg new file mode 100644 index 0000000..35873d5 --- /dev/null +++ b/src/data/amber_s/ASP_N.frg @@ -0,0 +1,30 @@ +$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 new file 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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 new file mode 100644 index 0000000..468fc0a --- /dev/null +++ b/src/data/amber_s/CYS_N.sgm @@ -0,0 +1,143 @@ +# +$CYS_N + 4.600000 + 13 12 20 24 0 0 1 1 + 0.000000 + 1 N 0 0 0 1 1 + N3 0.132500 0.000000 + 22H 0 0 0 1 1 + H 0.202300 0.000000 + 33H 0 0 0 1 1 + H 0.202300 0.000000 + 44H 0 0 0 1 1 + H 0.202300 0.000000 + 5 CA 0 0 0 1 1 + CT 0.092700 0.000000 + 6 HA 0 0 0 1 1 + HP 0.141100 0.000000 + 7 CB 0 0 0 1 1 + CT -0.119500 0.000000 + 82HB 0 0 0 1 1 + H1 0.118800 0.000000 + 93HB 0 0 0 1 1 + H1 0.118800 0.000000 + 10 SG 0 0 0 1 1 + SH -0.329800 0.000000 + 11 HG 0 0 0 1 1 + HS 0.197500 0.000000 + 12 C 2 1 0 1 1 + C 0.612300 0.000000 + 13 O 0 0 0 1 1 + O -0.571300 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 1 4 0 0 + 0.000000 0.00000E+00 + 4 1 5 0 0 + 0.000000 0.00000E+00 + 5 5 6 0 0 + 0.000000 0.00000E+00 + 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11 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/CYX.frg b/src/data/amber_s/CYX.frg new file mode 100644 index 0000000..a16d5f1 --- /dev/null +++ b/src/data/amber_s/CYX.frg @@ -0,0 +1,22 @@ +$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 new file mode 100644 index 0000000..43544e4 --- /dev/null +++ b/src/data/amber_s/CYX.sgm @@ -0,0 +1,101 @@ +# +$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 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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 new file mode 100644 index 0000000..e48eac9 --- /dev/null +++ b/src/data/amber_s/CYX2.sgm @@ -0,0 +1,101 @@ +# +$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 new file mode 100644 index 0000000..00f973d --- /dev/null +++ b/src/data/amber_s/CYX_C.frg @@ -0,0 +1,24 @@ +$CYX_C + 11 1 1 0 +CYX_C + 1 N N 1 1 0 1 1 -0.382100 0.000000 + 2 H H 0 0 0 1 1 0.268100 0.000000 + 3 CA CT 0 0 0 1 1 -0.131800 0.000000 + 4 HA H1 0 0 0 1 1 0.093800 0.000000 + 5 CB CT 0 0 0 1 1 -0.194300 0.000000 + 62HB H1 0 0 0 1 1 0.122800 0.000000 + 73HB H1 0 0 0 1 1 0.122800 0.000000 + 8 SG S 3 0 0 1 1 -0.052900 0.000000 + 9 C C 0 1 0 1 1 0.761800 0.000000 + 10 O O2 0 0 0 1 1 -0.804100 0.000000 + 11 OXT O2 0 0 0 1 1 -0.804100 0.000000 + 2 1 + 3 1 + 4 3 + 5 3 + 6 5 + 7 5 + 8 5 + 9 3 + 10 9 + 11 9 diff --git a/src/data/amber_s/CYX_C.sgm b/src/data/amber_s/CYX_C.sgm new file mode 100644 index 0000000..8674d65 --- /dev/null +++ b/src/data/amber_s/CYX_C.sgm @@ -0,0 +1,117 @@ +# +$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 new file mode 100644 index 0000000..bb5d7c6 --- /dev/null +++ b/src/data/amber_s/CYX_N.frg @@ -0,0 +1,26 @@ +$CYX_N + 12 1 1 0 +CYX_N + 1 N N3 0 0 0 1 1 0.206900 0.000000 + 22H H 0 0 0 1 1 0.181500 0.000000 + 33H H 0 0 0 1 1 0.181500 0.000000 + 44H H 0 0 0 1 1 0.181500 0.000000 + 5 CA CT 0 0 0 1 1 0.105500 0.000000 + 6 HA HP 0 0 0 1 1 0.092200 0.000000 + 7 CB CT 0 0 0 1 1 -0.027700 0.000000 + 82HB H1 0 0 0 1 1 0.068000 0.000000 + 93HB H1 0 0 0 1 1 0.068000 0.000000 + 10 SG S 3 0 0 1 1 -0.098400 0.000000 + 11 C C 2 1 0 1 1 0.612300 0.000000 + 12 O O 0 0 0 1 1 -0.571300 0.000000 + 2 1 + 3 1 + 4 1 + 5 1 + 6 5 + 7 5 + 8 7 + 9 7 + 10 7 + 11 5 + 12 11 diff --git a/src/data/amber_s/Cl.frg b/src/data/amber_s/Cl.frg new file mode 100644 index 0000000..b646282 --- /dev/null +++ b/src/data/amber_s/Cl.frg @@ -0,0 +1,8 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$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 new file mode 100644 index 0000000..aee2d26 --- /dev/null +++ b/src/data/amber_s/Cl.sgm @@ -0,0 +1,7 @@ +# 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 new file mode 100644 index 0000000..247ea9f --- /dev/null +++ b/src/data/amber_s/DA.frg @@ -0,0 +1,70 @@ +#D-ADENOSINE - with 5' - phosphate group and 3' - O(minus) group +$DA + 32 1 1 0 +D-ADEN + 1 P P 3 0 0 1 1 1.165900 0.000000 + 2 O1P O2 0 0 0 1 1 -0.776100 0.000000 + 3 O2P O2 0 0 0 1 1 -0.776100 0.000000 + 4 O5* OS 0 0 0 1 1 -0.495400 0.000000 + 5 C5* CT 0 0 0 1 1 -0.006900 0.000000 + 62H5* H1 0 0 0 1 1 0.075400 0.000000 + 73H5* H1 0 0 0 1 1 0.075400 0.000000 + 8 C4* CT 0 0 0 1 1 0.162900 0.000000 + 9 H4* H1 0 0 0 1 1 0.117600 0.000000 + 10 O4* OS 0 0 0 1 1 -0.369100 0.000000 + 11 C1* CT 0 0 0 1 1 0.043100 0.000000 + 12 H1* H2 0 0 0 1 1 0.183800 0.000000 + 13 N9 N* 0 1 0 1 1 -0.026800 0.000000 + 14 C8 CK 0 1 0 1 1 0.160700 0.000000 + 15 H8 H5 0 0 0 1 1 0.187700 0.000000 + 16 N7 NB 0 0 0 1 1 -0.617500 0.000000 + 17 C5 CB 0 0 0 1 1 0.072500 0.000000 + 18 C6 CA 0 1 0 1 1 0.689700 0.000000 + 19 N6 N2 0 1 0 1 1 -0.912300 0.000000 + 202H6 H 0 0 0 1 1 0.416700 0.000000 + 213H6 H 0 0 0 1 1 0.416700 0.000000 + 22 N1 NC 0 0 0 1 1 -0.762400 0.000000 + 23 C2 CQ 0 1 0 1 1 0.571600 0.000000 + 24 H2 H5 0 0 0 1 1 0.059800 0.000000 + 25 N3 NC 0 0 0 1 1 -0.741700 0.000000 + 26 C4 CB 0 0 0 1 1 0.380000 0.000000 + 27 C3* CT 0 0 0 1 1 0.071300 0.000000 + 28 H3* H1 0 0 0 1 1 0.098500 0.000000 + 29 C2* CT 0 0 0 1 1 -0.085400 0.000000 + 302H2* HC 0 0 0 1 1 0.071800 0.000000 + 313H2* HC 0 0 0 1 1 0.071800 0.000000 + 32 O3* OS 3 0 0 1 1 -0.523200 0.000000 + 1 2 + 1 3 + 1 4 + 4 5 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 10 11 + 11 12 + 11 13 + 13 14 + 14 15 + 14 16 + 16 17 + 17 18 + 18 19 + 19 20 + 19 21 + 18 22 + 22 23 + 23 24 + 23 25 + 25 26 + 8 27 + 27 28 + 27 29 + 29 30 + 29 31 + 27 32 + 11 29 + 17 26 + 13 26 diff --git a/src/data/amber_s/DA_3.frg b/src/data/amber_s/DA_3.frg new file mode 100644 index 0000000..0fc7efc --- /dev/null +++ b/src/data/amber_s/DA_3.frg @@ -0,0 +1,72 @@ +#D-ADENOSINE - with 5' - phosphate group and 3' - OH group +$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 new file mode 100644 index 0000000..0a8396f --- /dev/null +++ b/src/data/amber_s/DA_5.frg @@ -0,0 +1,66 @@ +#D-ADENOSINE - with 5' - OH end group and 3' - O(minus) +$DA5 + 30 1 1 0 +D-ADEN + 1 H5T HO 0 0 0 1 1 0.442200 0.000000 + 2 O5* OH 0 0 0 1 1 -0.631800 0.000000 + 3 C5* CT 0 0 0 1 1 -0.006900 0.000000 + 42H5* H1 0 0 0 1 1 0.075400 0.000000 + 53H5* H1 0 0 0 1 1 0.075400 0.000000 + 6 C4* CT 0 0 0 1 1 0.162900 0.000000 + 7 H4* H1 0 0 0 1 1 0.117600 0.000000 + 8 O4* OS 0 0 0 1 1 -0.369100 0.000000 + 9 C1* CT 0 0 0 1 1 0.043100 0.000000 + 10 H1* H2 0 0 0 1 1 0.183800 0.000000 + 11 N9 N* 0 1 0 1 1 -0.026800 0.000000 + 12 C8 CK 0 1 0 1 1 0.160700 0.000000 + 13 H8 H5 0 0 0 1 1 0.187700 0.000000 + 14 N7 NB 0 0 0 1 1 -0.617500 0.000000 + 15 C5 CB 0 0 0 1 1 0.072500 0.000000 + 16 C6 CA 0 1 0 1 1 0.689700 0.000000 + 17 N6 N2 0 1 0 1 1 -0.912300 0.000000 + 182H6 H 0 0 0 1 1 0.416700 0.000000 + 193H6 H 0 0 0 1 1 0.416700 0.000000 + 20 N1 NC 0 0 0 1 1 -0.762400 0.000000 + 21 C2 CQ 0 1 0 1 1 0.571600 0.000000 + 22 H2 H5 0 0 0 1 1 0.059800 0.000000 + 23 N3 NC 0 0 0 1 1 -0.741700 0.000000 + 24 C4 CB 0 0 0 1 1 0.380000 0.000000 + 25 C3* CT 0 0 0 1 1 0.071300 0.000000 + 26 H3* H1 0 0 0 1 1 0.098500 0.000000 + 27 C2* CT 0 0 0 1 1 -0.085400 0.000000 + 282H2* HC 0 0 0 1 1 0.071800 0.000000 + 293H2* HC 0 0 0 1 1 0.071800 0.000000 + 30 O3* OS 3 0 0 1 1 -0.523200 0.000000 + 1 2 + 2 3 + 3 4 + 3 5 + 3 6 + 6 7 + 6 8 + 8 9 + 9 10 + 9 11 + 11 12 + 12 13 + 12 14 + 14 15 + 15 16 + 16 17 + 17 18 + 17 19 + 16 20 + 20 21 + 21 22 + 21 23 + 23 24 + 6 25 + 25 26 + 25 27 + 27 28 + 27 29 + 25 30 + 9 27 + 15 24 + 11 24 diff --git a/src/data/amber_s/DA_M.frg b/src/data/amber_s/DA_M.frg new file mode 100644 index 0000000..ce1d325 --- /dev/null +++ b/src/data/amber_s/DA_M.frg @@ -0,0 +1,68 @@ +#D-ADENOSINE - with 5' - OH group and 3' - OH group +$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 new file mode 100644 index 0000000..751a320 --- /dev/null +++ b/src/data/amber_s/DC.frg @@ -0,0 +1,65 @@ +#D-CYTOSINE - with 5' - phosphate group and 3' - O(minus) group +$DC + 30 1 1 0 +D-CYTO + 1 P P 3 0 0 1 1 1.165900 0.000000 + 2 O1P O2 0 0 0 1 1 -0.776100 0.000000 + 3 O2P O2 0 0 0 1 1 -0.776100 0.000000 + 4 O5* OS 0 0 0 1 1 -0.495400 0.000000 + 5 C5* CT 0 0 0 1 1 -0.006900 0.000000 + 62H5* H1 0 0 0 1 1 0.075400 0.000000 + 73H5* H1 0 0 0 1 1 0.075400 0.000000 + 8 C4* CT 0 0 0 1 1 0.162900 0.000000 + 9 H4* H1 0 0 0 1 1 0.117600 0.000000 + 10 O4* OS 0 0 0 1 1 -0.369100 0.000000 + 11 C1* CT 0 0 0 1 1 -0.011600 0.000000 + 12 H1* H2 0 0 0 1 1 0.196300 0.000000 + 13 N1 N* 0 1 0 1 1 -0.033900 0.000000 + 14 C6 CM 0 1 0 1 1 -0.018300 0.000000 + 15 H6 H4 0 0 0 1 1 0.229300 0.000000 + 16 C5 CM 0 1 0 1 1 -0.522200 0.000000 + 17 H5 HA 0 0 0 1 1 0.186300 0.000000 + 18 C4 CA 0 1 0 1 1 0.843900 0.000000 + 19 N4 N2 0 1 0 1 1 -0.977300 0.000000 + 202H4 H 0 0 0 1 1 0.431400 0.000000 + 213H4 H 0 0 0 1 1 0.431400 0.000000 + 22 N3 NC 0 0 0 1 1 -0.774800 0.000000 + 23 C2 C 0 1 0 1 1 0.795900 0.000000 + 24 O2 O 0 0 0 1 1 -0.654800 0.000000 + 25 C3* CT 0 0 0 1 1 0.071300 0.000000 + 26 H3* H1 0 0 0 1 1 0.098500 0.000000 + 27 C2* CT 0 0 0 1 1 -0.085400 0.000000 + 282H2* HC 0 0 0 1 1 0.071800 0.000000 + 293H2* HC 0 0 0 1 1 0.071800 0.000000 + 30 O3* OS 3 0 0 1 1 -0.523200 0.000000 + 1 2 + 1 3 + 1 4 + 4 5 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 10 11 + 11 12 + 11 13 + 13 14 + 14 15 + 14 16 + 16 17 + 16 18 + 18 19 + 19 20 + 19 21 + 18 22 + 22 23 + 23 24 + 8 25 + 25 26 + 25 27 + 27 28 + 27 29 + 25 30 + 11 27 + 13 23 diff --git a/src/data/amber_s/DC_3.frg b/src/data/amber_s/DC_3.frg new file mode 100644 index 0000000..cc98803 --- /dev/null +++ b/src/data/amber_s/DC_3.frg @@ -0,0 +1,67 @@ +#D-CYTOSINE - with 5' - phosphate group and 3' - OH group +$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 new file mode 100644 index 0000000..fad2b2f --- /dev/null +++ b/src/data/amber_s/DC_5.frg @@ -0,0 +1,61 @@ +#D-CYTOSINE - with 5' - OH end group and 3' - O(minus) group +$DC5 + 28 1 1 0 +D-CYTO + 1 H5T HO 0 0 0 1 1 0.442200 0.000000 + 2 O5* OH 0 0 0 1 1 -0.631800 0.000000 + 3 C5* CT 0 0 0 1 1 -0.006900 0.000000 + 42H5* H1 0 0 0 1 1 0.075400 0.000000 + 53H5* H1 0 0 0 1 1 0.075400 0.000000 + 6 C4* CT 0 0 0 1 1 0.162900 0.000000 + 7 H4* H1 0 0 0 1 1 0.117600 0.000000 + 8 O4* OS 0 0 0 1 1 -0.369100 0.000000 + 9 C1* CT 0 0 0 1 1 -0.011600 0.000000 + 10 H1* H2 0 0 0 1 1 0.196300 0.000000 + 11 N1 N* 0 1 0 1 1 -0.033900 0.000000 + 12 C6 CM 0 1 0 1 1 -0.018300 0.000000 + 13 H6 H4 0 0 0 1 1 0.229300 0.000000 + 14 C5 CM 0 1 0 1 1 -0.522200 0.000000 + 15 H5 HA 0 0 0 1 1 0.186300 0.000000 + 16 C4 CA 0 1 0 1 1 0.843900 0.000000 + 17 N4 N2 0 1 0 1 1 -0.977300 0.000000 + 182H4 H 0 0 0 1 1 0.431400 0.000000 + 193H4 H 0 0 0 1 1 0.431400 0.000000 + 20 N3 NC 0 0 0 1 1 -0.774800 0.000000 + 21 C2 C 0 1 0 1 1 0.795900 0.000000 + 22 O2 O 0 0 0 1 1 -0.654800 0.000000 + 23 C3* CT 0 0 0 1 1 0.071300 0.000000 + 24 H3* H1 0 0 0 1 1 0.098500 0.000000 + 25 C2* CT 0 0 0 1 1 -0.085400 0.000000 + 262H2* HC 0 0 0 1 1 0.071800 0.000000 + 273H2* HC 0 0 0 1 1 0.071800 0.000000 + 28 O3* OS 3 0 0 1 1 -0.523200 0.000000 + 1 2 + 2 3 + 3 4 + 3 5 + 3 6 + 6 7 + 6 8 + 8 9 + 9 10 + 9 11 + 11 12 + 12 13 + 12 14 + 14 15 + 14 16 + 16 17 + 17 18 + 17 19 + 16 20 + 20 21 + 21 22 + 6 23 + 23 24 + 23 25 + 25 26 + 25 27 + 23 28 + 9 25 + 11 21 diff --git a/src/data/amber_s/DC_M.frg b/src/data/amber_s/DC_M.frg new file mode 100644 index 0000000..777bf1a --- /dev/null +++ b/src/data/amber_s/DC_M.frg @@ -0,0 +1,63 @@ +#D-CYTOSINE - with 5' - OH group and 3' - OH group +$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 new file mode 100644 index 0000000..e888a87 --- /dev/null +++ b/src/data/amber_s/DG.frg @@ -0,0 +1,72 @@ +#D-GUANOSINE - with 5' - phosphate group and 3' - O(minus) group +$DG + 33 1 1 0 +D-GUAN + 1 P P 3 0 0 1 1 1.165900 0.000000 + 2 O1P O2 0 0 0 1 1 -0.776100 0.000000 + 3 O2P O2 0 0 0 1 1 -0.776100 0.000000 + 4 O5* OS 0 0 0 1 1 -0.495400 0.000000 + 5 C5* CT 0 0 0 1 1 -0.006900 0.000000 + 62H5* H1 0 0 0 1 1 0.075400 0.000000 + 73H5* H1 0 0 0 1 1 0.075400 0.000000 + 8 C4* CT 0 0 0 1 1 0.162900 0.000000 + 9 H4* H1 0 0 0 1 1 0.117600 0.000000 + 10 O4* OS 0 0 0 1 1 -0.369100 0.000000 + 11 C1* CT 0 0 0 1 1 0.035800 0.000000 + 12 H1* H2 0 0 0 1 1 0.174600 0.000000 + 13 N9 N* 0 1 0 1 1 0.057700 0.000000 + 14 C8 CK 0 1 0 1 1 0.073600 0.000000 + 15 H8 H5 0 0 0 1 1 0.199700 0.000000 + 16 N7 NB 0 0 0 1 1 -0.572500 0.000000 + 17 C5 CB 0 0 0 1 1 0.199100 0.000000 + 18 C6 C 0 1 0 1 1 0.491800 0.000000 + 19 O6 O 0 0 0 1 1 -0.569900 0.000000 + 20 N1 NA 0 1 0 1 1 -0.505300 0.000000 + 21 H1 H 0 0 0 1 1 0.352000 0.000000 + 22 C2 CA 0 1 0 1 1 0.743200 0.000000 + 23 N2 N2 0 1 0 1 1 -0.923000 0.000000 + 242H2 H 0 0 0 1 1 0.423500 0.000000 + 253H2 H 0 0 0 1 1 0.423500 0.000000 + 26 N3 NC 0 0 0 1 1 -0.663600 0.000000 + 27 C4 CB 0 0 0 1 1 0.181400 0.000000 + 28 C3* CT 0 0 0 1 1 0.071300 0.000000 + 29 H3* H1 0 0 0 1 1 0.098500 0.000000 + 30 C2* CT 0 0 0 1 1 -0.085400 0.000000 + 312H2* HC 0 0 0 1 1 0.071800 0.000000 + 323H2* HC 0 0 0 1 1 0.071800 0.000000 + 33 O3* OS 3 0 0 1 1 -0.523200 0.000000 + 1 2 + 1 3 + 1 4 + 4 5 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 10 11 + 11 12 + 11 13 + 13 14 + 14 15 + 14 16 + 16 17 + 17 18 + 18 19 + 18 20 + 20 21 + 20 22 + 22 23 + 23 24 + 23 25 + 22 26 + 26 27 + 8 28 + 28 29 + 28 30 + 30 31 + 30 32 + 28 33 + 11 30 + 17 27 + 13 27 diff --git a/src/data/amber_s/DG_3.frg b/src/data/amber_s/DG_3.frg new file mode 100644 index 0000000..a8ff289 --- /dev/null +++ b/src/data/amber_s/DG_3.frg @@ -0,0 +1,74 @@ +#D-GUANOSINE - with 5' - phosphate group and 3' - OH group +$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 new file mode 100644 index 0000000..0cb2880 --- /dev/null +++ b/src/data/amber_s/DG_5.frg @@ -0,0 +1,68 @@ +#D-GUANOSINE - with 5' - OH end group and 3' - O(minus) group +$DG5 + 31 1 1 0 +D-GUAN + 1 H5T HO 0 0 0 1 1 0.442200 0.000000 + 2 O5* OH 0 0 0 1 1 -0.631800 0.000000 + 3 C5* CT 0 0 0 1 1 -0.006900 0.000000 + 42H5* H1 0 0 0 1 1 0.075400 0.000000 + 53H5* H1 0 0 0 1 1 0.075400 0.000000 + 6 C4* CT 0 0 0 1 1 0.162900 0.000000 + 7 H4* H1 0 0 0 1 1 0.117600 0.000000 + 8 O4* OS 0 0 0 1 1 -0.369100 0.000000 + 9 C1* CT 0 0 0 1 1 0.035800 0.000000 + 10 H1* H2 0 0 0 1 1 0.174600 0.000000 + 11 N9 N* 0 1 0 1 1 0.057700 0.000000 + 12 C8 CK 0 1 0 1 1 0.073600 0.000000 + 13 H8 H5 0 0 0 1 1 0.199700 0.000000 + 14 N7 NB 0 0 0 1 1 -0.572500 0.000000 + 15 C5 CB 0 0 0 1 1 0.199100 0.000000 + 16 C6 C 0 1 0 1 1 0.491800 0.000000 + 17 O6 O 0 0 0 1 1 -0.569900 0.000000 + 18 N1 NA 0 1 0 1 1 -0.505300 0.000000 + 19 H1 H 0 0 0 1 1 0.352000 0.000000 + 20 C2 CA 0 1 0 1 1 0.743200 0.000000 + 21 N2 N2 0 1 0 1 1 -0.923000 0.000000 + 222H2 H 0 0 0 1 1 0.423500 0.000000 + 233H2 H 0 0 0 1 1 0.423500 0.000000 + 24 N3 NC 0 0 0 1 1 -0.663600 0.000000 + 25 C4 CB 0 0 0 1 1 0.181400 0.000000 + 26 C3* CT 0 0 0 1 1 0.071300 0.000000 + 27 H3* H1 0 0 0 1 1 0.098500 0.000000 + 28 C2* CT 0 0 0 1 1 -0.085400 0.000000 + 292H2* HC 0 0 0 1 1 0.071800 0.000000 + 303H2* HC 0 0 0 1 1 0.071800 0.000000 + 31 O3* OS 3 0 0 1 1 -0.523200 0.000000 + 1 2 + 2 3 + 3 4 + 3 5 + 3 6 + 6 7 + 6 8 + 8 9 + 9 10 + 9 11 + 11 12 + 12 13 + 12 14 + 14 15 + 15 16 + 16 17 + 16 18 + 18 19 + 18 20 + 20 21 + 21 22 + 21 23 + 20 24 + 24 25 + 6 26 + 26 27 + 26 28 + 28 29 + 28 30 + 26 31 + 9 28 + 15 25 + 11 25 diff --git a/src/data/amber_s/DG_M.frg b/src/data/amber_s/DG_M.frg new file mode 100644 index 0000000..8275c8e --- /dev/null +++ b/src/data/amber_s/DG_M.frg @@ -0,0 +1,70 @@ +#D-GUANOSINE - with 5' - OH group and 3' - OH group +$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 new file mode 100644 index 0000000..7b0b3bd --- /dev/null +++ b/src/data/amber_s/DT.frg @@ -0,0 +1,69 @@ +#D-THYMINE - with 5' - phosphate group and 3' - O(minus) group +$DT + 32 1 1 0 +D-THYM + 1 P P 3 0 0 1 1 1.165900 0.000000 + 2 O1P O2 0 0 0 1 1 -0.776100 0.000000 + 3 O2P O2 0 0 0 1 1 -0.776100 0.000000 + 4 O5* OS 0 0 0 1 1 -0.495400 0.000000 + 5 C5* CT 0 0 0 1 1 -0.006900 0.000000 + 62H5* H1 0 0 0 1 1 0.075400 0.000000 + 73H5* H1 0 0 0 1 1 0.075400 0.000000 + 8 C4* CT 0 0 0 1 1 0.162900 0.000000 + 9 H4* H1 0 0 0 1 1 0.117600 0.000000 + 10 O4* OS 0 0 0 1 1 -0.369100 0.000000 + 11 C1* CT 0 0 0 1 1 0.068000 0.000000 + 12 H1* H2 0 0 0 1 1 0.180400 0.000000 + 13 N1 N* 0 1 0 1 1 -0.023900 0.000000 + 14 C6 CM 0 1 0 1 1 -0.220900 0.000000 + 15 H6 H4 0 0 0 1 1 0.260700 0.000000 + 16 C5 CM 0 1 0 1 1 0.002500 0.000000 + 17 C5M CT 0 0 0 1 1 -0.226900 0.000000 + 182H5M HC 0 0 0 1 1 0.077000 0.000000 + 193H5M HC 0 0 0 1 1 0.077000 0.000000 + 204H5M HC 0 0 0 1 1 0.077000 0.000000 + 21 C4 C 0 1 0 1 1 0.519400 0.000000 + 22 O4 O 0 0 0 1 1 -0.556300 0.000000 + 23 N3 NA 0 1 0 1 1 -0.434000 0.000000 + 24 H3 H 0 0 0 1 1 0.342000 0.000000 + 25 C2 C 0 1 0 1 1 0.567700 0.000000 + 26 O2 O 0 0 0 1 1 -0.588100 0.000000 + 27 C3* CT 0 0 0 1 1 0.071300 0.000000 + 28 H3* H1 0 0 0 1 1 0.098500 0.000000 + 29 C2* CT 0 0 0 1 1 -0.085400 0.000000 + 302H2* HC 0 0 0 1 1 0.071800 0.000000 + 313H2* HC 0 0 0 1 1 0.071800 0.000000 + 32 O3* OS 3 0 0 1 1 -0.523200 0.000000 + 1 2 + 1 3 + 1 4 + 4 5 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 10 11 + 11 12 + 11 13 + 13 14 + 14 15 + 14 16 + 16 17 + 17 18 + 17 19 + 17 20 + 16 21 + 21 22 + 21 23 + 23 24 + 23 25 + 25 26 + 8 27 + 27 28 + 27 29 + 29 30 + 29 31 + 27 32 + 11 29 + 13 25 diff --git a/src/data/amber_s/DT_3.frg b/src/data/amber_s/DT_3.frg new file mode 100644 index 0000000..4b8c855 --- /dev/null +++ b/src/data/amber_s/DT_3.frg @@ -0,0 +1,71 @@ +#D-THYMINE - with 5' - phosphate group and 3' - OH group +$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 new file mode 100644 index 0000000..cbb0a59 --- /dev/null +++ b/src/data/amber_s/DT_5.frg @@ -0,0 +1,65 @@ +#D-THYMINE - with 5' - OH end group and 3' - O(minus) +$DT5 + 30 1 1 0 +D-THYM + 1 H5T HO 0 0 0 1 1 0.442200 0.000000 + 2 O5* OH 0 0 0 1 1 -0.631800 0.000000 + 3 C5* CT 0 0 0 1 1 -0.006900 0.000000 + 42H5* H1 0 0 0 1 1 0.075400 0.000000 + 53H5* H1 0 0 0 1 1 0.075400 0.000000 + 6 C4* CT 0 0 0 1 1 0.162900 0.000000 + 7 H4* H1 0 0 0 1 1 0.117600 0.000000 + 8 O4* OS 0 0 0 1 1 -0.369100 0.000000 + 9 C1* CT 0 0 0 1 1 0.068000 0.000000 + 10 H1* H2 0 0 0 1 1 0.180400 0.000000 + 11 N1 N* 0 1 0 1 1 -0.023900 0.000000 + 12 C6 CM 0 1 0 1 1 -0.220900 0.000000 + 13 H6 H4 0 0 0 1 1 0.260700 0.000000 + 14 C5 CM 0 1 0 1 1 0.002500 0.000000 + 15 C5M CT 0 0 0 1 1 -0.226900 0.000000 + 162H5M HC 0 0 0 1 1 0.077000 0.000000 + 173H5M HC 0 0 0 1 1 0.077000 0.000000 + 184H5M HC 0 0 0 1 1 0.077000 0.000000 + 19 C4 C 0 1 0 1 1 0.519400 0.000000 + 20 O4 O 0 0 0 1 1 -0.556300 0.000000 + 21 N3 NA 0 1 0 1 1 -0.434000 0.000000 + 22 H3 H 0 0 0 1 1 0.342000 0.000000 + 23 C2 C 0 1 0 1 1 0.567700 0.000000 + 24 O2 O 0 0 0 1 1 -0.588100 0.000000 + 25 C3* CT 0 0 0 1 1 0.071300 0.000000 + 26 H3* H1 0 0 0 1 1 0.098500 0.000000 + 27 C2* CT 0 0 0 1 1 -0.085400 0.000000 + 282H2* HC 0 0 0 1 1 0.071800 0.000000 + 293H2* HC 0 0 0 1 1 0.071800 0.000000 + 30 O3* OS 3 0 0 1 1 -0.523200 0.000000 + 1 2 + 2 3 + 3 4 + 3 5 + 3 6 + 6 7 + 6 8 + 8 9 + 9 10 + 9 11 + 11 12 + 12 13 + 12 14 + 14 15 + 15 16 + 15 17 + 15 18 + 14 19 + 19 20 + 19 21 + 21 22 + 21 23 + 23 24 + 6 25 + 25 26 + 25 27 + 27 28 + 27 29 + 25 30 + 9 27 + 11 23 diff --git a/src/data/amber_s/DT_M.frg b/src/data/amber_s/DT_M.frg new file mode 100644 index 0000000..eb5abc7 --- /dev/null +++ b/src/data/amber_s/DT_M.frg @@ -0,0 +1,67 @@ +#D-THYMINE - with 5' - OH group and 3' - OH group +$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 new file mode 100644 index 0000000..51599ea --- /dev/null +++ b/src/data/amber_s/FE.frg @@ -0,0 +1,8 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$FE + 1 1 1 0 +FE + 1FE FE 3 0 0 1 1 0.000000 0.000000 diff --git a/src/data/amber_s/GLH.frg b/src/data/amber_s/GLH.frg new file mode 100644 index 0000000..2bbebcf --- /dev/null +++ b/src/data/amber_s/GLH.frg @@ -0,0 +1,34 @@ +$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 new file mode 100644 index 0000000..d9f74ca --- /dev/null +++ b/src/data/amber_s/GLH.sgm @@ -0,0 +1,181 @@ +# +$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 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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 15 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 15 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 15 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 15 3 5 8 0 0 + 0 0.000000 0.00000E+00 + 13 4 3 15 16 0 0 + 0 0.000000 0.00000E+00 + 14 1 3 15 16 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 15 16 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 5 8 11 13 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 10 8 11 12 0 0 + 0 0.000000 0.00000E+00 + 30 10 8 11 13 0 0 + 0 0.000000 0.00000E+00 + 31 8 11 13 14 0 0 + 0 0.000000 0.00000E+00 + 32 12 11 13 14 0 0 + 0 0.000000 0.00000E+00 + 1 8 13 11 12 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/GLN.frg b/src/data/amber_s/GLN.frg new file mode 100644 index 0000000..b210913 --- /dev/null +++ b/src/data/amber_s/GLN.frg @@ -0,0 +1,36 @@ +$GLN + 17 1 1 0 +GLN + 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 -0.003100 0.000000 + 4 HA H1 0 0 0 1 1 0.085000 0.000000 + 5 CB CT 0 0 0 1 1 -0.003600 0.000000 + 62HB HC 0 0 0 1 1 0.017100 0.000000 + 73HB HC 0 0 0 1 1 0.017100 0.000000 + 8 CG CT 0 0 0 1 1 -0.064500 0.000000 + 92HG HC 0 0 0 1 1 0.035200 0.000000 + 103HG HC 0 0 0 1 1 0.035200 0.000000 + 11 CD C 0 1 0 1 1 0.695100 0.000000 + 12 OE1 O 0 0 0 1 1 -0.608600 0.000000 + 13 NE2 N 0 1 0 1 1 -0.940700 0.000000 + 142HE2 H 0 0 0 1 1 0.425100 0.000000 + 153HE2 H 0 0 0 1 1 0.425100 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 11 + 14 13 + 15 13 + 16 3 + 17 16 diff --git a/src/data/amber_s/GLN.sgm b/src/data/amber_s/GLN.sgm new file mode 100644 index 0000000..f63c1bc --- /dev/null +++ b/src/data/amber_s/GLN.sgm @@ -0,0 +1,195 @@ +# +$GLN + 4.600000 + 17 16 26 34 2 0 1 1 + 0.000000 + 1 N 1 1 0 1 1 + N -0.415700 0.000000 + 2 H 0 0 0 1 1 + H 0.271900 0.000000 + 3 CA 0 0 0 1 1 + CT -0.003100 0.000000 + 4 HA 0 0 0 1 1 + H1 0.085000 0.000000 + 5 CB 0 0 0 1 1 + CT -0.003600 0.000000 + 62HB 0 0 0 1 1 + HC 0.017100 0.000000 + 73HB 0 0 0 1 1 + HC 0.017100 0.000000 + 8 CG 0 0 0 1 1 + CT -0.064500 0.000000 + 92HG 0 0 0 1 1 + HC 0.035200 0.000000 + 103HG 0 0 0 1 1 + HC 0.035200 0.000000 + 11 CD 0 1 0 1 1 + C 0.695100 0.000000 + 12 OE1 0 0 0 1 1 + O -0.608600 0.000000 + 13 NE2 0 1 0 1 1 + N -0.940700 0.000000 + 142HE2 0 0 0 1 1 + H 0.425100 0.000000 + 153HE2 0 0 0 1 1 + H 0.425100 0.000000 + 16 C 2 1 0 1 1 + C 0.597300 0.000000 + 17 O 0 0 0 1 1 + O -0.567900 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 3 4 0 0 + 0.000000 0.00000E+00 + 4 3 5 0 0 + 0.000000 0.00000E+00 + 5 3 16 0 0 + 0.000000 0.00000E+00 + 6 5 6 0 0 + 0.000000 0.00000E+00 + 7 5 7 0 0 + 0.000000 0.00000E+00 + 8 5 8 0 0 + 0.000000 0.00000E+00 + 9 8 9 0 0 + 0.000000 0.00000E+00 + 10 8 10 0 0 + 0.000000 0.00000E+00 + 11 8 11 0 0 + 0.000000 0.00000E+00 + 12 11 12 0 0 + 0.000000 0.00000E+00 + 13 11 13 0 0 + 0.000000 0.00000E+00 + 14 13 14 0 0 + 0.000000 0.00000E+00 + 15 13 15 0 0 + 0.000000 0.00000E+00 + 16 16 17 0 0 + 0.000000 0.00000E+00 + 1 2 1 3 0 0 + 0.000000 0.00000E+00 + 2 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 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file mode 100644 index 0000000..b82c820 --- /dev/null +++ b/src/data/amber_s/IM.frg @@ -0,0 +1,4 @@ +$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 new file mode 100644 index 0000000..0a5ff2f --- /dev/null +++ b/src/data/amber_s/IM.sgm @@ -0,0 +1,7 @@ +# 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 new file mode 100644 index 0000000..c9aa98e --- /dev/null +++ b/src/data/amber_s/IP.frg @@ -0,0 +1,4 @@ +$IP + 1 1 1 0 +IP + 1NA+ IP 0 0 0 1 1 1.000000 0.000000 diff --git a/src/data/amber_s/K.frg b/src/data/amber_s/K.frg new file mode 100644 index 0000000..ee76e14 --- /dev/null +++ b/src/data/amber_s/K.frg @@ -0,0 +1,8 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$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 new file mode 100644 index 0000000..2b25bfd --- /dev/null +++ b/src/data/amber_s/K.sgm @@ -0,0 +1,7 @@ +# 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 new file mode 100644 index 0000000..047bff5 --- /dev/null +++ b/src/data/amber_s/LEU.frg @@ -0,0 +1,40 @@ +$LEU + 19 1 1 0 +LEU + 1 N N 1 1 0 1 1 -0.415700 0.000000 + 2 H H 0 0 0 1 1 0.271900 0.000000 + 3 CA CT 0 0 0 1 1 -0.051800 0.000000 + 4 HA H1 0 0 0 1 1 0.092200 0.000000 + 5 CB CT 0 0 0 1 1 -0.110200 0.000000 + 62HB HC 0 0 0 1 1 0.045700 0.000000 + 73HB HC 0 0 0 1 1 0.045700 0.000000 + 8 CG CT 0 0 0 1 1 0.353100 0.000000 + 9 HG HC 0 0 0 1 1 -0.036100 0.000000 + 10 CD1 CT 0 0 0 1 1 -0.412100 0.000000 + 112HD1 HC 0 0 0 1 1 0.100000 0.000000 + 123HD1 HC 0 0 0 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a/src/data/amber_s/LYN.frg b/src/data/amber_s/LYN.frg new file mode 100644 index 0000000..881f551 --- /dev/null +++ b/src/data/amber_s/LYN.frg @@ -0,0 +1,44 @@ +$LYN + 21 1 1 0 +LYN + 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 -0.072000 0.000000 + 4 HA H1 0 0 0 1 1 0.099400 0.000000 + 5 CB CT 0 0 0 1 1 -0.048400 0.000000 + 62HB HC 0 0 0 1 1 0.034000 0.000000 + 73HB HC 0 0 0 1 1 0.034000 0.000000 + 8 CG CT 0 0 0 1 1 0.066100 0.000000 + 92HG HC 0 0 0 1 1 0.010400 0.000000 + 103HG HC 0 0 0 1 1 0.010400 0.000000 + 11 CD CT 0 0 0 1 1 -0.037600 0.000000 + 122HD HC 0 0 0 1 1 0.011500 0.000000 + 133HD HC 0 0 0 1 1 0.011500 0.000000 + 14 CE CT 0 0 0 1 1 0.326000 0.000000 + 152HE HP 0 0 0 1 1 -0.033500 0.000000 + 163HE HP 0 0 0 1 1 -0.033500 0.000000 + 17 NZ N3 0 0 0 1 1 -1.035800 0.000000 + 182HZ H 0 0 0 1 1 0.386000 0.000000 + 193HZ H 0 0 0 1 1 0.386000 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 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charges are crude guestimations +# +$Li + 1 1 1 0 +Li + 1Li Li 0 0 0 1 1 1.000000 0.000000 diff --git a/src/data/amber_s/MET.frg b/src/data/amber_s/MET.frg new file mode 100644 index 0000000..d278212 --- /dev/null +++ b/src/data/amber_s/MET.frg @@ -0,0 +1,36 @@ +$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 new file mode 100644 index 0000000..fea25c0 --- /dev/null +++ b/src/data/amber_s/MET.sgm @@ -0,0 +1,189 @@ +# +$MET + 4.600000 + 17 16 27 30 0 4 1 1 + 0.000000 + 1 N 1 1 0 1 1 + N -0.415700 0.000000 + 2 H 0 0 0 1 1 + H 0.271900 0.000000 + 3 CA 0 0 0 1 1 + CT -0.023700 0.000000 + 4 HA 0 0 0 1 1 + H1 0.088000 0.000000 + 5 CB 0 0 0 1 1 + CT 0.034200 0.000000 + 62HB 0 0 0 1 1 + HC 0.024100 0.000000 + 73HB 0 0 0 1 1 + HC 0.024100 0.000000 + 8 CG 0 0 0 1 1 + CT 0.001800 0.000000 + 92HG 0 0 0 1 1 + H1 0.044000 0.000000 + 103HG 0 0 0 1 1 + H1 0.044000 0.000000 + 11 SD 0 0 0 1 1 + S -0.273700 0.000000 + 12 CE 0 0 0 1 1 + CT -0.053600 0.000000 + 132HE 0 0 0 1 1 + H1 0.068400 0.000000 + 143HE 0 0 0 1 1 + H1 0.068400 0.000000 + 154HE 0 0 0 1 1 + H1 0.068400 0.000000 + 16 C 2 1 0 1 1 + C 0.597300 0.000000 + 17 O 0 0 0 1 1 + O -0.567900 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 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b/src/data/amber_s/MET_C.frg new file mode 100644 index 0000000..ea5407c --- /dev/null +++ b/src/data/amber_s/MET_C.frg @@ -0,0 +1,38 @@ +$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 new file mode 100644 index 0000000..e57409a --- /dev/null +++ b/src/data/amber_s/MET_C.sgm @@ -0,0 +1,201 @@ +# +$MET_C + 4.600000 + 18 17 29 33 1 0 1 1 + 0.000000 + 1 N 1 1 0 1 1 + N -0.382100 0.000000 + 2 H 0 0 0 1 1 + H 0.268100 0.000000 + 3 CA 0 0 0 1 1 + CT -0.259700 0.000000 + 4 HA 0 0 0 1 1 + H1 0.127700 0.000000 + 5 CB 0 0 0 1 1 + CT -0.023600 0.000000 + 62HB 0 0 0 1 1 + HC 0.048000 0.000000 + 73HB 0 0 0 1 1 + HC 0.048000 0.000000 + 8 CG 0 0 0 1 1 + CT 0.049200 0.000000 + 92HG 0 0 0 1 1 + H1 0.031700 0.000000 + 103HG 0 0 0 1 1 + H1 0.031700 0.000000 + 11 SD 0 0 0 1 1 + S -0.269200 0.000000 + 12 CE 0 0 0 1 1 + CT -0.037600 0.000000 + 132HE 0 0 0 1 1 + H1 0.062500 0.000000 + 143HE 0 0 0 1 1 + H1 0.062500 0.000000 + 154HE 0 0 0 1 1 + H1 0.062500 0.000000 + 16 C 0 1 0 1 1 + C 0.801300 0.000000 + 17 O 0 0 0 1 1 + O2 -0.810500 0.000000 + 18 OXT 0 0 0 1 1 + O2 -0.810500 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 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+ 0 0.000000 0.00000E+00 + 32 8 11 12 14 0 0 + 0 0.000000 0.00000E+00 + 33 8 11 12 15 0 0 + 0 0.000000 0.00000E+00 + 1 3 17 16 18 0 0 + 0 0.000000 0.00000E+00 diff --git a/src/data/amber_s/MET_N.frg b/src/data/amber_s/MET_N.frg new file mode 100644 index 0000000..126daff --- /dev/null +++ b/src/data/amber_s/MET_N.frg @@ -0,0 +1,40 @@ +$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 new file mode 100644 index 0000000..066b78f --- /dev/null +++ b/src/data/amber_s/MET_N.sgm @@ -0,0 +1,215 @@ +# +$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 new file mode 100644 index 0000000..2cc4454 --- /dev/null +++ b/src/data/amber_s/MG.frg @@ -0,0 +1,8 @@ +# 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 new file mode 100644 index 0000000..98f1baf --- /dev/null +++ b/src/data/amber_s/NME.frg @@ -0,0 +1,14 @@ +$NME + 6 1 1 0 +NME + 1 N N 1 1 0 1 1 -0.415700 0.000000 + 2 H H 0 0 0 1 1 0.271900 0.000000 + 3 CH3 CT 0 0 0 1 1 -0.149000 0.000000 + 42HH3 H1 0 0 0 1 1 0.097600 0.000000 + 53HH3 H1 0 0 0 1 1 0.097600 0.000000 + 64HH3 H1 0 0 0 1 1 0.097600 0.000000 + 2 1 + 3 1 + 4 3 + 5 3 + 6 3 diff --git a/src/data/amber_s/NME_C.sgm b/src/data/amber_s/NME_C.sgm new file mode 100644 index 0000000..8364253 --- /dev/null +++ b/src/data/amber_s/NME_C.sgm @@ -0,0 +1,47 @@ +# +$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 new file mode 100644 index 0000000..1fa649a --- /dev/null +++ b/src/data/amber_s/Na.frg @@ -0,0 +1,8 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$Na + 1 1 1 0 +Na + 1Na Na 0 0 0 1 1 1.000000 0.000000 diff --git a/src/data/amber_s/Na.sgm b/src/data/amber_s/Na.sgm new file mode 100644 index 0000000..a6249ff --- /dev/null +++ b/src/data/amber_s/Na.sgm @@ -0,0 +1,7 @@ +# This is an automatically generated segment file +# + 4.600000 + 1 0 0 0 0 0 1 1 + 0.000000 + 1Na 0 0 0 1 1 + Na 1.000000 0.000000 diff --git a/src/data/amber_s/PHE.frg b/src/data/amber_s/PHE.frg new file mode 100644 index 0000000..091a13d --- /dev/null +++ b/src/data/amber_s/PHE.frg @@ -0,0 +1,31 @@ +$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 new file mode 100644 index 0000000..e16237b --- /dev/null +++ b/src/data/amber_s/PHE.sgm @@ -0,0 +1,258 @@ +# +$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 0 1 1 + CT -0.034300 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 1 1 + CA 0.011800 0.000000 + 9 CD1 0 1 0 1 1 + CA -0.125600 0.000000 + 10 HD1 0 0 0 1 1 + HA 0.133000 0.000000 + 11 CE1 0 1 0 1 1 + CA -0.170400 0.000000 + 12 HE1 0 0 0 1 1 + HA 0.143000 0.000000 + 13 CZ 0 1 0 1 1 + CA -0.107200 0.000000 + 14 HZ 0 0 0 1 1 + HA 0.129700 0.000000 + 15 CE2 0 1 0 1 1 + CA -0.170400 0.000000 + 16 HE2 0 0 0 1 1 + HA 0.143000 0.000000 + 17 CD2 0 1 0 1 1 + CA -0.125600 0.000000 + 18 HD2 0 0 0 1 1 + HA 0.133000 0.000000 + 19 C 2 1 0 1 1 + C 0.597300 0.000000 + 20 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 19 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 17 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 11 12 0 0 + 0.000000 0.00000E+00 + 14 11 13 0 0 + 0.000000 0.00000E+00 + 15 13 14 0 0 + 0.000000 0.00000E+00 + 16 13 15 0 0 + 0.000000 0.00000E+00 + 17 15 16 0 0 + 0.000000 0.00000E+00 + 18 15 17 0 0 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15 17 0 0 + 0 0.000000 0.00000E+00 + 40 14 13 15 16 0 0 + 0 0.000000 0.00000E+00 + 41 14 13 15 17 0 0 + 0 0.000000 0.00000E+00 + 42 13 15 17 8 0 0 + 0 0.000000 0.00000E+00 + 43 13 15 17 18 0 0 + 0 0.000000 0.00000E+00 + 44 16 15 17 8 0 0 + 0 0.000000 0.00000E+00 + 45 16 15 17 18 0 0 + 0 0.000000 0.00000E+00 + 1 17 9 8 5 0 0 + 0 0.000000 0.00000E+00 + 2 11 8 9 10 0 0 + 0 0.000000 0.00000E+00 + 3 9 13 11 12 0 0 + 0 0.000000 0.00000E+00 + 4 11 15 13 14 0 0 + 0 0.000000 0.00000E+00 + 5 13 17 15 16 0 0 + 0 0.000000 0.00000E+00 + 6 8 15 17 18 0 0 + 0 0.000000 0.00000E+00 + 1 5 3 19 1 0.152500 + 2 8 5 3 1 0.152500 + 3 9 8 5 3 0.140000 + 4 11 9 8 5 0.140000 + 5 13 11 9 8 0.140000 + 6 15 13 11 9 0.140000 + 7 17 15 13 11 0.140000 diff --git a/src/data/amber_s/PHE_C.frg b/src/data/amber_s/PHE_C.frg new file mode 100644 index 0000000..5bb6e01 --- /dev/null +++ b/src/data/amber_s/PHE_C.frg @@ -0,0 +1,33 @@ +$PHE_C + 21 1 1 0 +PHE_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 -0.182500 0.000000 + 4 HA H1 0 0 0 1 1 0.109800 0.000000 + 5 CB CT 0 0 0 1 1 -0.095900 0.000000 + 62HB HC 0 0 0 1 1 0.044300 0.000000 + 73HB HC 0 0 0 1 1 0.044300 0.000000 + 8 CG CA 0 1 0 1 1 0.055200 0.000000 + 9 CD1 CA 0 1 0 1 1 -0.130000 0.000000 + 10 HD1 HA 0 0 0 1 1 0.140800 0.000000 + 11 CE1 CA 0 1 0 1 1 -0.184700 0.000000 + 12 HE1 HA 0 0 0 1 1 0.146100 0.000000 + 13 CZ CA 0 1 0 1 1 -0.094400 0.000000 + 14 HZ HA 0 0 0 1 1 0.128000 0.000000 + 15 CE2 CA 0 1 0 1 1 -0.184700 0.000000 + 16 HE2 HA 0 0 0 1 1 0.146100 0.000000 + 17 CD2 CA 0 1 0 1 1 -0.130000 0.000000 + 18 HD2 HA 0 0 0 1 1 0.140800 0.000000 + 19 C C 0 1 0 1 1 0.766000 0.000000 + 20 O O2 0 0 0 1 1 -0.802600 0.000000 + 21 OXT O2 0 0 0 1 1 -0.802600 0.000000 + 2 1 3 19 20 + 19 21 + 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_C.sgm b/src/data/amber_s/PHE_C.sgm new file mode 100644 index 0000000..8ab29e6 --- /dev/null +++ b/src/data/amber_s/PHE_C.sgm @@ -0,0 +1,267 @@ +# +$PHE_C + 4.600000 + 21 21 34 48 7 0 1 1 + 0.000000 + 1 N 1 1 0 1 1 + N -0.382100 0.000000 + 2 H 0 0 0 1 1 + H 0.268100 0.000000 + 3 CA 0 0 0 1 1 + CT -0.182500 0.000000 + 4 HA 0 0 0 1 1 + H1 0.109800 0.000000 + 5 CB 0 0 0 1 1 + CT -0.095900 0.000000 + 62HB 0 0 0 1 1 + HC 0.044300 0.000000 + 73HB 0 0 0 1 1 + HC 0.044300 0.000000 + 8 CG 0 1 0 1 1 + CA 0.055200 0.000000 + 9 CD1 0 1 0 1 1 + CA -0.130000 0.000000 + 10 HD1 0 0 0 1 1 + HA 0.140800 0.000000 + 11 CE1 0 1 0 1 1 + CA -0.184700 0.000000 + 12 HE1 0 0 0 1 1 + HA 0.146100 0.000000 + 13 CZ 0 1 0 1 1 + CA -0.094400 0.000000 + 14 HZ 0 0 0 1 1 + HA 0.128000 0.000000 + 15 CE2 0 1 0 1 1 + CA -0.184700 0.000000 + 16 HE2 0 0 0 1 1 + HA 0.146100 0.000000 + 17 CD2 0 1 0 1 1 + CA -0.130000 0.000000 + 18 HD2 0 0 0 1 1 + HA 0.140800 0.000000 + 19 C 0 1 0 1 1 + C 0.766000 0.000000 + 20 O 0 0 0 1 1 + O2 -0.802600 0.000000 + 21 OXT 0 0 0 1 1 + O2 -0.802600 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 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0.000000 + 1 11 13 14 + 13 15 + 1 2 5 8 11 + 11 12 + 3 2 4 + 6 5 7 + 9 8 10 diff --git a/src/data/amber_s/PRO_C.sgm b/src/data/amber_s/PRO_C.sgm new file mode 100644 index 0000000..66cbc5a --- /dev/null +++ b/src/data/amber_s/PRO_C.sgm @@ -0,0 +1,203 @@ +# +$PRO_C + 4.600000 + 15 15 28 39 2 0 1 1 + 0.000000 + 1 N 1 1 0 1 1 + N -0.280200 0.000000 + 2 CA 0 0 0 1 1 + CT -0.133600 0.000000 + 3 HA 0 0 0 1 1 + H1 0.077600 0.000000 + 4 CB 0 0 0 1 1 + CT -0.054300 0.000000 + 52HB 0 0 0 1 1 + HC 0.038100 0.000000 + 63HB 0 0 0 1 1 + HC 0.038100 0.000000 + 7 CG 0 0 0 1 1 + CT 0.046600 0.000000 + 82HG 0 0 0 1 1 + HC 0.017200 0.000000 + 93HG 0 0 0 1 1 + HC 0.017200 0.000000 + 10 CD 0 0 0 1 1 + CT 0.043400 0.000000 + 112HD 0 0 0 1 1 + H1 0.033100 0.000000 + 123HD 0 0 0 1 1 + H1 0.033100 0.000000 + 13 C 0 1 0 1 1 + C 0.663100 0.000000 + 14 O 0 0 0 1 1 + O2 -0.769700 0.000000 + 15 OXT 0 0 0 1 1 + O2 -0.769700 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 10 0 0 + 0.000000 0.00000E+00 + 3 2 3 0 0 + 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HA HP 0 0 0 1 1 0.100000 0.000000 + 15 C C 2 1 0 1 1 0.526000 0.000000 + 16 O O 0 0 0 1 1 -0.500000 0.000000 + 1 13 15 16 + 2 1 3 + 14 13 10 7 4 1 + 5 4 6 + 8 7 9 + 11 10 12 diff --git a/src/data/amber_s/PRO_N.sgm b/src/data/amber_s/PRO_N.sgm new file mode 100644 index 0000000..5d33ee6 --- /dev/null +++ b/src/data/amber_s/PRO_N.sgm @@ -0,0 +1,227 @@ +# +$PRO_N + 4.600000 + 16 16 31 48 0 0 1 1 + 0.000000 + 1 N 0 0 0 1 1 + N3 -0.202000 0.000000 + 22H 0 0 0 1 1 + H 0.312000 0.000000 + 33H 0 0 0 1 1 + H 0.312000 0.000000 + 4 CA 0 0 0 1 1 + CT 0.100000 0.000000 + 5 HA 0 0 0 1 1 + HP 0.100000 0.000000 + 6 CB 0 0 0 1 1 + CT -0.115000 0.000000 + 72HB 0 0 0 1 1 + HC 0.100000 0.000000 + 83HB 0 0 0 1 1 + HC 0.100000 0.000000 + 9 CG 0 0 0 1 1 + CT -0.121000 0.000000 + 102HG 0 0 0 1 1 + HC 0.100000 0.000000 + 113HG 0 0 0 1 1 + HC 0.100000 0.000000 + 12 CD 0 0 0 1 1 + CT -0.012000 0.000000 + 132HD 0 0 0 1 1 + HP 0.100000 0.000000 + 143HD 0 0 0 1 1 + HP 0.100000 0.000000 + 15 C 2 1 0 1 1 + C 0.526000 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0000000..150a439 --- /dev/null +++ b/src/data/amber_s/RA.frg @@ -0,0 +1,72 @@ +#R-ADENOSINE - with 5' - phosphate group and 3' - O(minus) group +$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 new file mode 100644 index 0000000..18e5185 --- /dev/null +++ b/src/data/amber_s/RA_3.frg @@ -0,0 +1,74 @@ +#R-ADENOSINE - with 5' - phosphate group and 3' - OH group +$RA3 + 34 1 1 0 +R-ADEN + 1 P P 3 0 0 1 1 1.166200 0.000000 + 2 O1P O2 0 0 0 1 1 -0.776000 0.000000 + 3 O2P O2 0 0 0 1 1 -0.776000 0.000000 + 4 O5* OS 0 0 0 1 1 -0.498900 0.000000 + 5 C5* CT 0 0 0 1 1 0.055800 0.000000 + 62H5* H1 0 0 0 1 1 0.067900 0.000000 + 73H5* H1 0 0 0 1 1 0.067900 0.000000 + 8 C4* CT 0 0 0 1 1 0.106500 0.000000 + 9 H4* H1 0 0 0 1 1 0.117400 0.000000 + 10 O4* OS 0 0 0 1 1 -0.354800 0.000000 + 11 C1* CT 0 0 0 1 1 0.039400 0.000000 + 12 H1* H2 0 0 0 1 1 0.200700 0.000000 + 13 N9 N* 0 1 0 1 1 -0.025100 0.000000 + 14 C8 CK 0 1 0 1 1 0.200600 0.000000 + 15 H8 H5 0 0 0 1 1 0.155300 0.000000 + 16 N7 NB 0 0 0 1 1 -0.607300 0.000000 + 17 C5 CB 0 0 0 1 1 0.051500 0.000000 + 18 C6 CA 0 1 0 1 1 0.700900 0.000000 + 19 N6 N2 0 1 0 1 1 -0.901900 0.000000 + 202H6 H 0 0 0 1 1 0.411500 0.000000 + 213H6 H 0 0 0 1 1 0.411500 0.000000 + 22 N1 NC 0 0 0 1 1 -0.761500 0.000000 + 23 C2 CQ 0 1 0 1 1 0.587500 0.000000 + 24 H2 H5 0 0 0 1 1 0.047300 0.000000 + 25 N3 NC 0 0 0 1 1 -0.699700 0.000000 + 26 C4 CB 0 0 0 1 1 0.305300 0.000000 + 27 C3* CT 0 0 0 1 1 0.202200 0.000000 + 28 H3* H1 0 0 0 1 1 0.061500 0.000000 + 29 C2* CT 0 0 0 1 1 0.067000 0.000000 + 302H2* H1 0 0 0 1 1 0.097200 0.000000 + 31 O2* OH 0 0 0 1 1 -0.613900 0.000000 + 323HO* HO 0 0 0 1 1 0.418600 0.000000 + 33 O3* OH 0 0 0 1 1 -0.654100 0.000000 + 34 H3T HO 0 0 0 1 1 0.437600 0.000000 + 1 2 + 1 3 + 1 4 + 4 5 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 10 11 + 11 12 + 11 13 + 13 14 + 14 15 + 14 16 + 16 17 + 17 18 + 18 19 + 19 20 + 19 21 + 18 22 + 22 23 + 23 24 + 23 25 + 25 26 + 8 27 + 27 28 + 27 29 + 29 30 + 29 31 + 31 32 + 27 33 + 33 34 + 11 29 + 17 26 + 13 26 diff --git a/src/data/amber_s/RA_5.frg b/src/data/amber_s/RA_5.frg new file mode 100644 index 0000000..c341406 --- /dev/null +++ b/src/data/amber_s/RA_5.frg @@ -0,0 +1,68 @@ +#R-ADENOSINE - with 5' - OH end group and 3' - O(minus) +$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 new file mode 100644 index 0000000..c40943a --- /dev/null +++ b/src/data/amber_s/RA_M.frg @@ -0,0 +1,70 @@ +#R-ADENOSINE - with 5' - OH group and 3' - OH group +$RAN + 32 1 1 0 +R-ADEN + 1 H5T HO 0 0 0 1 1 0.429500 0.000000 + 2 O5* OH 0 0 0 1 1 -0.622300 0.000000 + 3 C5* CT 0 0 0 1 1 0.055800 0.000000 + 42H5* H1 0 0 0 1 1 0.067900 0.000000 + 53H5* H1 0 0 0 1 1 0.067900 0.000000 + 6 C4* CT 0 0 0 1 1 0.106500 0.000000 + 7 H4* H1 0 0 0 1 1 0.117400 0.000000 + 8 O4* OS 0 0 0 1 1 -0.354800 0.000000 + 9 C1* CT 0 0 0 1 1 0.039400 0.000000 + 10 H1* H2 0 0 0 1 1 0.200700 0.000000 + 11 N9 N* 0 1 0 1 1 -0.025100 0.000000 + 12 C8 CK 0 1 0 1 1 0.200600 0.000000 + 13 H8 H5 0 0 0 1 1 0.155300 0.000000 + 14 N7 NB 0 0 0 1 1 -0.607300 0.000000 + 15 C5 CB 0 0 0 1 1 0.051500 0.000000 + 16 C6 CA 0 1 0 1 1 0.700900 0.000000 + 17 N6 N2 0 1 0 1 1 -0.901900 0.000000 + 182H6 H 0 0 0 1 1 0.411500 0.000000 + 193H6 H 0 0 0 1 1 0.411500 0.000000 + 20 N1 NC 0 0 0 1 1 -0.761500 0.000000 + 21 C2 CQ 0 1 0 1 1 0.587500 0.000000 + 22 H2 H5 0 0 0 1 1 0.047300 0.000000 + 23 N3 NC 0 0 0 1 1 -0.699700 0.000000 + 24 C4 CB 0 0 0 1 1 0.305300 0.000000 + 25 C3* CT 0 0 0 1 1 0.202200 0.000000 + 26 H3* H1 0 0 0 1 1 0.061500 0.000000 + 27 C2* CT 0 0 0 1 1 0.067000 0.000000 + 282H2* H1 0 0 0 1 1 0.097200 0.000000 + 29 O2* OH 0 0 0 1 1 -0.613900 0.000000 + 303HO* HO 0 0 0 1 1 0.418600 0.000000 + 31 O3* OH 0 0 0 1 1 -0.654100 0.000000 + 32 H3T HO 0 0 0 1 1 0.437600 0.000000 + 1 2 + 2 3 + 3 4 + 3 5 + 3 6 + 6 7 + 6 8 + 8 9 + 9 10 + 9 11 + 11 12 + 12 13 + 12 14 + 14 15 + 15 16 + 16 17 + 17 18 + 17 19 + 16 20 + 20 21 + 21 22 + 21 23 + 23 24 + 6 25 + 25 26 + 25 27 + 27 28 + 27 29 + 29 30 + 25 31 + 31 32 + 9 27 + 15 24 + 11 24 diff --git a/src/data/amber_s/RC.frg b/src/data/amber_s/RC.frg new file mode 100644 index 0000000..3bee3cd --- /dev/null +++ b/src/data/amber_s/RC.frg @@ -0,0 +1,67 @@ +#R-CYTOSINE - with 5' - phosphate group and 3' - O(minus) group +$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 new file mode 100644 index 0000000..ff42869 --- /dev/null +++ b/src/data/amber_s/RC_3.frg @@ -0,0 +1,69 @@ +#R-CYTOSINE - with 5' - phosphate group and 3' - OH group +$RC3 + 32 1 1 0 +R-CYTO + 1 P P 3 0 0 1 1 1.166200 0.000000 + 2 O1P O2 0 0 0 1 1 -0.776000 0.000000 + 3 O2P O2 0 0 0 1 1 -0.776000 0.000000 + 4 O5* OS 0 0 0 1 1 -0.498900 0.000000 + 5 C5* CT 0 0 0 1 1 0.055800 0.000000 + 62H5* H1 0 0 0 1 1 0.067900 0.000000 + 73H5* H1 0 0 0 1 1 0.067900 0.000000 + 8 C4* CT 0 0 0 1 1 0.106500 0.000000 + 9 H4* H1 0 0 0 1 1 0.117400 0.000000 + 10 O4* OS 0 0 0 1 1 -0.354800 0.000000 + 11 C1* CT 0 0 0 1 1 0.006600 0.000000 + 12 H1* H2 0 0 0 1 1 0.202900 0.000000 + 13 N1 N* 0 1 0 1 1 -0.048400 0.000000 + 14 C6 CM 0 1 0 1 1 0.005300 0.000000 + 15 H6 H4 0 0 0 1 1 0.195800 0.000000 + 16 C5 CM 0 1 0 1 1 -0.521500 0.000000 + 17 H5 HA 0 0 0 1 1 0.192800 0.000000 + 18 C4 CA 0 1 0 1 1 0.818500 0.000000 + 19 N4 N2 0 1 0 1 1 -0.953000 0.000000 + 202H4 H 0 0 0 1 1 0.423400 0.000000 + 213H4 H 0 0 0 1 1 0.423400 0.000000 + 22 N3 NC 0 0 0 1 1 -0.758400 0.000000 + 23 C2 C 0 1 0 1 1 0.753800 0.000000 + 24 O2 O 0 0 0 1 1 -0.625200 0.000000 + 25 C3* CT 0 0 0 1 1 0.202200 0.000000 + 26 H3* H1 0 0 0 1 1 0.061500 0.000000 + 27 C2* CT 0 0 0 1 1 0.067000 0.000000 + 282H2* H1 0 0 0 1 1 0.097200 0.000000 + 29 O2* OH 0 0 0 1 1 -0.613900 0.000000 + 303HO* HO 0 0 0 1 1 0.418600 0.000000 + 31 O3* OH 0 0 0 1 1 -0.654100 0.000000 + 32 H3T HO 0 0 0 1 1 0.437600 0.000000 + 1 2 + 1 3 + 1 4 + 4 5 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 10 11 + 11 12 + 11 13 + 13 14 + 14 15 + 14 16 + 16 17 + 16 18 + 18 19 + 19 20 + 19 21 + 18 22 + 22 23 + 23 24 + 8 25 + 25 26 + 25 27 + 27 28 + 27 29 + 29 30 + 25 31 + 31 32 + 11 27 + 13 23 diff --git a/src/data/amber_s/RC_5.frg b/src/data/amber_s/RC_5.frg new file mode 100644 index 0000000..d898bf2 --- /dev/null +++ b/src/data/amber_s/RC_5.frg @@ -0,0 +1,63 @@ +#R-CYTOSINE - with 5' - OH end group and 3' - O(minus) group +$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 new file mode 100644 index 0000000..4b448c4 --- /dev/null +++ b/src/data/amber_s/RC_M.frg @@ -0,0 +1,65 @@ +#R-CYTOSINE - with 5' - OH group and 3' - OH group +$RCN + 30 1 1 0 +R-CYTO + 1 H5T HO 0 0 0 1 1 0.429500 0.000000 + 2 O5* OH 0 0 0 1 1 -0.622300 0.000000 + 3 C5* CT 0 0 0 1 1 0.055800 0.000000 + 42H5* H1 0 0 0 1 1 0.067900 0.000000 + 53H5* H1 0 0 0 1 1 0.067900 0.000000 + 6 C4* CT 0 0 0 1 1 0.106500 0.000000 + 7 H4* H1 0 0 0 1 1 0.117400 0.000000 + 8 O4* OS 0 0 0 1 1 -0.354800 0.000000 + 9 C1* CT 0 0 0 1 1 0.006600 0.000000 + 10 H1* H2 0 0 0 1 1 0.202900 0.000000 + 11 N1 N* 0 1 0 1 1 -0.048400 0.000000 + 12 C6 CM 0 1 0 1 1 0.005300 0.000000 + 13 H6 H4 0 0 0 1 1 0.195800 0.000000 + 14 C5 CM 0 1 0 1 1 -0.521500 0.000000 + 15 H5 HA 0 0 0 1 1 0.192800 0.000000 + 16 C4 CA 0 1 0 1 1 0.818500 0.000000 + 17 N4 N2 0 1 0 1 1 -0.953000 0.000000 + 182H4 H 0 0 0 1 1 0.423400 0.000000 + 193H4 H 0 0 0 1 1 0.423400 0.000000 + 20 N3 NC 0 0 0 1 1 -0.758400 0.000000 + 21 C2 C 0 1 0 1 1 0.753800 0.000000 + 22 O2 O 0 0 0 1 1 -0.625200 0.000000 + 23 C3* CT 0 0 0 1 1 0.202200 0.000000 + 24 H3* H1 0 0 0 1 1 0.061500 0.000000 + 25 C2* CT 0 0 0 1 1 0.067000 0.000000 + 262H2* H1 0 0 0 1 1 0.097200 0.000000 + 27 O2* OH 0 0 0 1 1 -0.613900 0.000000 + 283HO* HO 0 0 0 1 1 0.418600 0.000000 + 29 O3* OH 0 0 0 1 1 -0.654100 0.000000 + 30 H3T HO 0 0 0 1 1 0.437600 0.000000 + 1 2 + 2 3 + 3 4 + 3 5 + 3 6 + 6 7 + 6 8 + 8 9 + 9 10 + 9 11 + 11 12 + 12 13 + 12 14 + 14 15 + 14 16 + 16 17 + 17 18 + 17 19 + 16 20 + 20 21 + 21 22 + 6 23 + 23 24 + 23 25 + 25 26 + 25 27 + 27 28 + 23 29 + 29 30 + 9 25 + 11 21 diff --git a/src/data/amber_s/RG.frg b/src/data/amber_s/RG.frg new file mode 100644 index 0000000..f82ac1a --- /dev/null +++ b/src/data/amber_s/RG.frg @@ -0,0 +1,74 @@ +#R-GUANOSINE - with 5' - phosphate group and 3' - O(minus) group +$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 new file mode 100644 index 0000000..fe74815 --- /dev/null +++ b/src/data/amber_s/RG_3.frg @@ -0,0 +1,76 @@ +#R-GUANOSINE - with 5' - phosphate group and 3' - OH group +$RG3 + 35 1 1 0 +R-GUAN + 1 P P 3 0 0 1 1 1.166200 0.000000 + 2 O1P O2 0 0 0 1 1 -0.776000 0.000000 + 3 O2P O2 0 0 0 1 1 -0.776000 0.000000 + 4 O5* OS 0 0 0 1 1 -0.498900 0.000000 + 5 C5* CT 0 0 0 1 1 0.055800 0.000000 + 62H5* H1 0 0 0 1 1 0.067900 0.000000 + 73H5* H1 0 0 0 1 1 0.067900 0.000000 + 8 C4* CT 0 0 0 1 1 0.106500 0.000000 + 9 H4* H1 0 0 0 1 1 0.117400 0.000000 + 10 O4* OS 0 0 0 1 1 -0.354800 0.000000 + 11 C1* CT 0 0 0 1 1 0.019100 0.000000 + 12 H1* H2 0 0 0 1 1 0.200600 0.000000 + 13 N9 N* 0 1 0 1 1 0.049200 0.000000 + 14 C8 CK 0 1 0 1 1 0.137400 0.000000 + 15 H8 H5 0 0 0 1 1 0.164000 0.000000 + 16 N7 NB 0 0 0 1 1 -0.570900 0.000000 + 17 C5 CB 0 0 0 1 1 0.174400 0.000000 + 18 C6 C 0 1 0 1 1 0.477000 0.000000 + 19 O6 O 0 0 0 1 1 -0.559700 0.000000 + 20 N1 NA 0 1 0 1 1 -0.478700 0.000000 + 21 H1 H 0 0 0 1 1 0.342400 0.000000 + 22 C2 CA 0 1 0 1 1 0.765700 0.000000 + 23 N2 N2 0 1 0 1 1 -0.967200 0.000000 + 242H2 H 0 0 0 1 1 0.436400 0.000000 + 253H2 H 0 0 0 1 1 0.436400 0.000000 + 26 N3 NC 0 0 0 1 1 -0.632300 0.000000 + 27 C4 CB 0 0 0 1 1 0.122200 0.000000 + 28 C3* CT 0 0 0 1 1 0.202200 0.000000 + 29 H3* H1 0 0 0 1 1 0.061500 0.000000 + 30 C2* CT 0 0 0 1 1 0.067000 0.000000 + 312H2* H1 0 0 0 1 1 0.097200 0.000000 + 32 O2* OH 0 0 0 1 1 -0.613900 0.000000 + 333HO* HO 0 0 0 1 1 0.418600 0.000000 + 34 O3* OH 0 0 0 1 1 -0.654100 0.000000 + 35 H3T HO 0 0 0 1 1 0.437600 0.000000 + 1 2 + 1 3 + 1 4 + 4 5 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 10 11 + 11 12 + 11 13 + 13 14 + 14 15 + 14 16 + 16 17 + 17 18 + 18 19 + 18 20 + 20 21 + 20 22 + 22 23 + 23 24 + 23 25 + 22 26 + 26 27 + 8 28 + 28 29 + 28 30 + 30 31 + 30 32 + 32 33 + 28 34 + 34 35 + 11 30 + 17 27 + 13 27 diff --git a/src/data/amber_s/RG_5.frg b/src/data/amber_s/RG_5.frg new file mode 100644 index 0000000..f15560e --- /dev/null +++ b/src/data/amber_s/RG_5.frg @@ -0,0 +1,70 @@ +#R-GUANOSINE - with 5' - OH end group and 3' - O(minus) group +$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 new file mode 100644 index 0000000..251003e --- /dev/null +++ b/src/data/amber_s/RG_M.frg @@ -0,0 +1,72 @@ +#R-GUANOSINE - with 5' - OH group and 3' - OH group +$RGN + 33 1 1 0 +R-GUAN + 1 H5T HO 0 0 0 1 1 0.429500 0.000000 + 2 O5* OH 0 0 0 1 1 -0.622300 0.000000 + 3 C5* CT 0 0 0 1 1 0.055800 0.000000 + 42H5* H1 0 0 0 1 1 0.067900 0.000000 + 53H5* H1 0 0 0 1 1 0.067900 0.000000 + 6 C4* CT 0 0 0 1 1 0.106500 0.000000 + 7 H4* H1 0 0 0 1 1 0.117400 0.000000 + 8 O4* OS 0 0 0 1 1 -0.354800 0.000000 + 9 C1* CT 0 0 0 1 1 0.019100 0.000000 + 10 H1* H2 0 0 0 1 1 0.200600 0.000000 + 11 N9 N* 0 1 0 1 1 0.049200 0.000000 + 12 C8 CK 0 1 0 1 1 0.137400 0.000000 + 13 H8 H5 0 0 0 1 1 0.164000 0.000000 + 14 N7 NB 0 0 0 1 1 -0.570900 0.000000 + 15 C5 CB 0 0 0 1 1 0.174400 0.000000 + 16 C6 C 0 1 0 1 1 0.477000 0.000000 + 17 O6 O 0 0 0 1 1 -0.559700 0.000000 + 18 N1 NA 0 1 0 1 1 -0.478700 0.000000 + 19 H1 H 0 0 0 1 1 0.342400 0.000000 + 20 C2 CA 0 1 0 1 1 0.765700 0.000000 + 21 N2 N2 0 1 0 1 1 -0.967200 0.000000 + 222H2 H 0 0 0 1 1 0.436400 0.000000 + 233H2 H 0 0 0 1 1 0.436400 0.000000 + 24 N3 NC 0 0 0 1 1 -0.632300 0.000000 + 25 C4 CB 0 0 0 1 1 0.122200 0.000000 + 26 C3* CT 0 0 0 1 1 0.202200 0.000000 + 27 H3* H1 0 0 0 1 1 0.061500 0.000000 + 28 C2* CT 0 0 0 1 1 0.067000 0.000000 + 292H2* H1 0 0 0 1 1 0.097200 0.000000 + 30 O2* OH 0 0 0 1 1 -0.613900 0.000000 + 313HO* HO 0 0 0 1 1 0.418600 0.000000 + 32 O3* OH 0 0 0 1 1 -0.654100 0.000000 + 33 H3T HO 0 0 0 1 1 0.437600 0.000000 + 1 2 + 2 3 + 3 4 + 3 5 + 3 6 + 6 7 + 6 8 + 8 9 + 9 10 + 9 11 + 11 12 + 12 13 + 12 14 + 14 15 + 15 16 + 16 17 + 16 18 + 18 19 + 18 20 + 20 21 + 21 22 + 21 23 + 20 24 + 24 25 + 6 26 + 26 27 + 26 28 + 28 29 + 28 30 + 30 31 + 26 32 + 32 33 + 9 28 + 15 25 + 11 25 diff --git a/src/data/amber_s/RU.frg b/src/data/amber_s/RU.frg new file mode 100644 index 0000000..1d07355 --- /dev/null +++ b/src/data/amber_s/RU.frg @@ -0,0 +1,65 @@ +#R-URACIL - with 5' - phosphate group and 3' - O(minus) group +$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 new file mode 100644 index 0000000..84cb6b6 --- /dev/null +++ b/src/data/amber_s/RU_3.frg @@ -0,0 +1,67 @@ +#R-URACIL - with 5' - phosphate group and 3' - OH group +$RU3 + 31 1 1 0 +R-URAC + 1 P P 3 0 0 1 1 1.166200 0.000000 + 2 O1P O2 0 0 0 1 1 -0.776000 0.000000 + 3 O2P O2 0 0 0 1 1 -0.776000 0.000000 + 4 O5* OS 0 0 0 1 1 -0.498900 0.000000 + 5 C5* CT 0 0 0 1 1 0.055800 0.000000 + 62H5* H1 0 0 0 1 1 0.067900 0.000000 + 73H5* H1 0 0 0 1 1 0.067900 0.000000 + 8 C4* CT 0 0 0 1 1 0.106500 0.000000 + 9 H4* H1 0 0 0 1 1 0.117400 0.000000 + 10 O4* OS 0 0 0 1 1 -0.354800 0.000000 + 11 C1* CT 0 0 0 1 1 0.067400 0.000000 + 12 H1* H2 0 0 0 1 1 0.182400 0.000000 + 13 N1 N* 0 1 0 1 1 0.041800 0.000000 + 14 C6 CM 0 1 0 1 1 -0.112600 0.000000 + 15 H6 H4 0 0 0 1 1 0.218800 0.000000 + 16 C5 CM 0 1 0 1 1 -0.363500 0.000000 + 17 H5 HA 0 0 0 1 1 0.181100 0.000000 + 18 C4 C 0 1 0 1 1 0.595200 0.000000 + 19 O4 O 0 0 0 1 1 -0.576100 0.000000 + 20 N3 NA 0 1 0 1 1 -0.354900 0.000000 + 21 H3 H 0 0 0 1 1 0.315400 0.000000 + 22 C2 C 0 1 0 1 1 0.468700 0.000000 + 23 O2 O 0 0 0 1 1 -0.547700 0.000000 + 24 C3* CT 0 0 0 1 1 0.202200 0.000000 + 25 H3* H1 0 0 0 1 1 0.061500 0.000000 + 26 C2* CT 0 0 0 1 1 0.067000 0.000000 + 272H2* H1 0 0 0 1 1 0.097200 0.000000 + 28 O2* OH 0 0 0 1 1 -0.613900 0.000000 + 293HO* HO 0 0 0 1 1 0.418600 0.000000 + 30 O3* OH 0 0 0 1 1 -0.654100 0.000000 + 31 H3T HO 0 0 0 1 1 0.437600 0.000000 + 1 2 + 1 3 + 1 4 + 4 5 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 10 11 + 11 12 + 11 13 + 13 14 + 14 15 + 14 16 + 16 17 + 16 18 + 18 19 + 18 20 + 20 21 + 20 22 + 22 23 + 8 24 + 24 25 + 24 26 + 26 27 + 26 28 + 28 29 + 24 30 + 30 31 + 11 26 + 13 22 diff --git a/src/data/amber_s/RU_5.frg b/src/data/amber_s/RU_5.frg new file mode 100644 index 0000000..c9dd724 --- /dev/null +++ b/src/data/amber_s/RU_5.frg @@ -0,0 +1,61 @@ +#R-URACIL - with 5' - OH end group and 3' - O(minus) +$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 new file mode 100644 index 0000000..b08dcac --- /dev/null +++ b/src/data/amber_s/RU_M.frg @@ -0,0 +1,63 @@ +#R-URACIL - with 5' - OH group and 3' - OH group +$RUN + 29 1 1 0 +R-URAC + 1 H5T HO 0 0 0 1 1 0.429500 0.000000 + 2 O5* OH 0 0 0 1 1 -0.622300 0.000000 + 3 C5* CT 0 0 0 1 1 0.055800 0.000000 + 42H5* H1 0 0 0 1 1 0.067900 0.000000 + 53H5* H1 0 0 0 1 1 0.067900 0.000000 + 6 C4* CT 0 0 0 1 1 0.106500 0.000000 + 7 H4* H1 0 0 0 1 1 0.117400 0.000000 + 8 O4* OS 0 0 0 1 1 -0.354800 0.000000 + 9 C1* CT 0 0 0 1 1 0.067400 0.000000 + 10 H1* H2 0 0 0 1 1 0.182400 0.000000 + 11 N1 N* 0 1 0 1 1 0.041800 0.000000 + 12 C6 CM 0 1 0 1 1 -0.112600 0.000000 + 13 H6 H4 0 0 0 1 1 0.218800 0.000000 + 14 C5 CM 0 1 0 1 1 -0.363500 0.000000 + 15 H5 HA 0 0 0 1 1 0.181100 0.000000 + 16 C4 C 0 1 0 1 1 0.595200 0.000000 + 17 O4 O 0 0 0 1 1 -0.576100 0.000000 + 18 N3 NA 0 1 0 1 1 -0.354900 0.000000 + 19 H3 H 0 0 0 1 1 0.315400 0.000000 + 20 C2 C 0 1 0 1 1 0.468700 0.000000 + 21 O2 O 0 0 0 1 1 -0.547700 0.000000 + 22 C3* CT 0 0 0 1 1 0.202200 0.000000 + 23 H3* H1 0 0 0 1 1 0.061500 0.000000 + 24 C2* CT 0 0 0 1 1 0.067000 0.000000 + 252H2* H1 0 0 0 1 1 0.097200 0.000000 + 26 O2* OH 0 0 0 1 1 -0.613900 0.000000 + 273HO* HO 0 0 0 1 1 0.418600 0.000000 + 28 O3* OH 0 0 0 1 1 -0.654100 0.000000 + 29 H3T HO 0 0 0 1 1 0.437600 0.000000 + 1 2 + 2 3 + 3 4 + 3 5 + 3 6 + 6 7 + 6 8 + 8 9 + 9 10 + 9 11 + 11 12 + 12 13 + 12 14 + 14 15 + 14 16 + 16 17 + 16 18 + 18 19 + 18 20 + 20 21 + 6 22 + 22 23 + 22 24 + 24 25 + 24 26 + 26 27 + 22 28 + 28 29 + 9 24 + 11 20 diff --git a/src/data/amber_s/SER.frg b/src/data/amber_s/SER.frg new file mode 100644 index 0000000..94610fb --- /dev/null +++ b/src/data/amber_s/SER.frg @@ -0,0 +1,17 @@ +$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 new file mode 100644 index 0000000..13aebb2 --- /dev/null +++ b/src/data/amber_s/SER.sgm @@ -0,0 +1,114 @@ +# +$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 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 8 5 3 1 0.143000 diff --git a/src/data/amber_s/SER_C.frg b/src/data/amber_s/SER_C.frg new file mode 100644 index 0000000..a1041a8 --- /dev/null +++ b/src/data/amber_s/SER_C.frg @@ -0,0 +1,19 @@ +$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 new file mode 100644 index 0000000..f34b00f --- /dev/null +++ b/src/data/amber_s/SER_C.sgm @@ -0,0 +1,129 @@ +# +$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 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 0.00000E+00 + 15 3 10 11 0 0 + 0.000000 0.00000E+00 + 16 3 10 12 0 0 + 0.000000 0.00000E+00 + 17 11 10 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 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 4 3 10 12 0 0 + 0 0.000000 0.00000E+00 + 14 1 3 10 12 0 0 + 0 0.000000 0.00000E+00 + 15 1 3 10 11 0 0 + 0 0.000000 0.00000E+00 + 16 4 3 10 11 0 0 + 0 0.000000 0.00000E+00 + 17 5 3 10 11 0 0 + 0 0.000000 0.00000E+00 + 18 5 3 10 12 0 0 + 0 0.000000 0.00000E+00 + 19 3 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 20 6 5 8 9 0 0 + 0 0.000000 0.00000E+00 + 21 7 5 8 9 0 0 + 0 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/SER_N.frg b/src/data/amber_s/SER_N.frg new file mode 100644 index 0000000..31ac580 --- /dev/null +++ b/src/data/amber_s/SER_N.frg @@ -0,0 +1,28 @@ +$SER_N + 13 1 1 0 +SER_N + 1 N N3 0 0 0 1 1 0.184900 0.000000 + 22H H 0 0 0 1 1 0.189800 0.000000 + 33H H 0 0 0 1 1 0.189800 0.000000 + 44H H 0 0 0 1 1 0.189800 0.000000 + 5 CA CT 0 0 0 1 1 0.056700 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 new file mode 100644 index 0000000..57959c7 --- /dev/null +++ b/src/data/amber_s/SER_N.sgm @@ -0,0 +1,143 @@ +# +$SER_N + 4.600000 + 13 12 20 24 0 0 1 1 + 0.000000 + 1 N 0 0 0 1 1 + N3 0.184900 0.000000 + 22H 0 0 0 1 1 + H 0.189800 0.000000 + 33H 0 0 0 1 1 + H 0.189800 0.000000 + 44H 0 0 0 1 1 + H 0.189800 0.000000 + 5 CA 0 0 0 1 1 + CT 0.056700 0.000000 + 6 HA 0 0 0 1 1 + HP 0.078200 0.000000 + 7 CB 0 0 0 1 1 + CT 0.259600 0.000000 + 82HB 0 0 0 1 1 + H1 0.027300 0.000000 + 93HB 0 0 0 1 1 + H1 0.027300 0.000000 + 10 OG 0 0 0 1 1 + OH -0.671400 0.000000 + 11 HG 0 0 0 1 1 + HO 0.423900 0.000000 + 12 C 2 1 0 1 1 + C 0.616300 0.000000 + 13 O 0 0 0 1 1 + O -0.572200 0.000000 + 1 1 2 0 0 + 0.000000 0.00000E+00 + 2 1 3 0 0 + 0.000000 0.00000E+00 + 3 1 4 0 0 + 0.000000 0.00000E+00 + 4 1 5 0 0 + 0.000000 0.00000E+00 + 5 5 6 0 0 + 0.000000 0.00000E+00 + 6 5 7 0 0 + 0.000000 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0.000000 + 104HG2 HC 0 0 0 1 1 0.064200 0.000000 + 11 OG1 OH 0 0 0 1 1 -0.676100 0.000000 + 12 HG1 HO 0 0 0 1 1 0.410200 0.000000 + 13 C C 2 1 0 1 1 0.597300 0.000000 + 14 O O 0 0 0 1 1 -0.567900 0.000000 + 2 1 3 13 14 + 4 3 5 11 12 + 6 5 7 8 + 9 7 10 diff --git a/src/data/amber_s/THR.sgm b/src/data/amber_s/THR.sgm new file mode 100644 index 0000000..12838f4 --- /dev/null +++ b/src/data/amber_s/THR.sgm @@ -0,0 +1,157 @@ +# +$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 CB 0 0 0 1 1 + CT 0.365400 0.000000 + 6 HB 0 0 0 1 1 + H1 0.004300 0.000000 + 7 CG2 0 0 0 1 1 + CT -0.243800 0.000000 + 82HG2 0 0 0 1 1 + HC 0.064200 0.000000 + 93HG2 0 0 0 1 1 + HC 0.064200 0.000000 + 104HG2 0 0 0 1 1 + HC 0.064200 0.000000 + 11 OG1 0 0 0 1 1 + OH -0.676100 0.000000 + 12 HG1 0 0 0 1 1 + HO 0.410200 0.000000 + 13 C 2 1 0 1 1 + C 0.597300 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a/src/data/amber_s/THR_N.frg b/src/data/amber_s/THR_N.frg new file mode 100644 index 0000000..3300834 --- /dev/null +++ b/src/data/amber_s/THR_N.frg @@ -0,0 +1,34 @@ +$THR_N + 16 1 1 0 +THR_N + 1 N N3 0 0 0 1 1 0.181200 0.000000 + 22H H 0 0 0 1 1 0.193400 0.000000 + 33H H 0 0 0 1 1 0.193400 0.000000 + 44H H 0 0 0 1 1 0.193400 0.000000 + 5 CA CT 0 0 0 1 1 0.003400 0.000000 + 6 HA HP 0 0 0 1 1 0.108700 0.000000 + 7 CB CT 0 0 0 1 1 0.451400 0.000000 + 8 HB H1 0 0 0 1 1 -0.032300 0.000000 + 9 CG2 CT 0 0 0 1 1 -0.255400 0.000000 + 102HG2 HC 0 0 0 1 1 0.062700 0.000000 + 113HG2 HC 0 0 0 1 1 0.062700 0.000000 + 124HG2 HC 0 0 0 1 1 0.062700 0.000000 + 13 OG1 OH 0 0 0 1 1 -0.676400 0.000000 + 14 HG1 HO 0 0 0 1 1 0.407000 0.000000 + 15 C C 2 1 0 1 1 0.616300 0.000000 + 16 O O 0 0 0 1 1 -0.572200 0.000000 + 2 1 + 3 1 + 4 1 + 5 1 + 6 5 + 7 5 + 8 7 + 9 7 + 10 9 + 11 9 + 12 9 + 13 7 + 14 13 + 15 5 + 16 15 diff --git a/src/data/amber_s/THR_N.sgm b/src/data/amber_s/THR_N.sgm new file mode 100644 index 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a/src/data/amber_s/TYR.frg b/src/data/amber_s/TYR.frg new file mode 100644 index 0000000..a285b8c --- /dev/null +++ b/src/data/amber_s/TYR.frg @@ -0,0 +1,32 @@ +$TYR + 21 1 1 0 +TYR + 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 -0.001400 0.000000 + 4 HA H1 0 0 0 1 1 0.087600 0.000000 + 5 CB CT 0 0 0 1 1 -0.015200 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 -0.001100 0.000000 + 9 CD1 CA 0 1 0 1 1 -0.190600 0.000000 + 10 HD1 HA 0 0 0 1 1 0.169900 0.000000 + 11 CE1 CA 0 1 0 1 1 -0.234100 0.000000 + 12 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 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b/src/data/amber_s/VAL.sgm new file mode 100644 index 0000000..cea5051 --- /dev/null +++ b/src/data/amber_s/VAL.sgm @@ -0,0 +1,188 @@ +# +$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 + HC 0.079100 0.000000 + 11 CG2 0 0 0 1 1 + CT -0.319200 0.000000 + 122HG2 0 0 0 1 1 + HC 0.079100 0.000000 + 133HG2 0 0 0 1 1 + HC 0.079100 0.000000 + 144HG2 0 0 0 1 1 + HC 0.079100 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 + 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7 9 0 0 + 0.000000 0.00000E+00 + 18 8 7 10 0 0 + 0.000000 0.00000E+00 + 19 9 7 10 0 0 + 0.000000 0.00000E+00 + 20 5 11 12 0 0 + 0.000000 0.00000E+00 + 21 5 11 13 0 0 + 0.000000 0.00000E+00 + 22 5 11 14 0 0 + 0.000000 0.00000E+00 + 23 12 11 13 0 0 + 0.000000 0.00000E+00 + 24 12 11 14 0 0 + 0.000000 0.00000E+00 + 25 13 11 14 0 0 + 0.000000 0.00000E+00 + 26 3 15 16 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 15 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 11 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 11 0 0 + 0 0.000000 0.00000E+00 + 10 15 3 5 6 0 0 + 0 0.000000 0.00000E+00 + 11 15 3 5 7 0 0 + 0 0.000000 0.00000E+00 + 12 15 3 5 11 0 0 + 0 0.000000 0.00000E+00 + 13 1 3 15 16 0 0 + 0 0.000000 0.00000E+00 + 14 4 3 15 16 0 0 + 0 0.000000 0.00000E+00 + 15 5 3 15 16 0 0 + 0 0.000000 0.00000E+00 + 16 3 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 17 3 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 18 3 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 19 6 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 20 6 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 21 6 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 22 11 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 23 11 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 24 11 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 25 6 5 11 12 0 0 + 0 0.000000 0.00000E+00 + 26 6 5 11 13 0 0 + 0 0.000000 0.00000E+00 + 27 6 5 11 14 0 0 + 0 0.000000 0.00000E+00 + 28 3 5 11 12 0 0 + 0 0.000000 0.00000E+00 + 29 3 5 11 13 0 0 + 0 0.000000 0.00000E+00 + 30 3 5 11 14 0 0 + 0 0.000000 0.00000E+00 + 31 7 5 11 12 0 0 + 0 0.000000 0.00000E+00 + 32 7 5 11 13 0 0 + 0 0.000000 0.00000E+00 + 33 7 5 11 14 0 0 + 0 0.000000 0.00000E+00 + 1 5 3 15 1 0.152500 + 2 7 5 3 1 0.152500 + 3 11 5 3 1 0.152500 diff --git a/src/data/amber_s/VAL_C.frg b/src/data/amber_s/VAL_C.frg new file mode 100644 index 0000000..23dd52b --- /dev/null +++ b/src/data/amber_s/VAL_C.frg @@ -0,0 +1,36 @@ +$VAL_C + 17 1 1 0 +VAL_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 -0.343800 0.000000 + 4 HA H1 0 0 0 1 1 0.143800 0.000000 + 5 CB CT 0 0 0 1 1 0.194000 0.000000 + 6 HB HC 0 0 0 1 1 0.030800 0.000000 + 7 CG1 CT 0 0 0 1 1 -0.306400 0.000000 + 82HG1 HC 0 0 0 1 1 0.083600 0.000000 + 93HG1 HC 0 0 0 1 1 0.083600 0.000000 + 104HG1 HC 0 0 0 1 1 0.083600 0.000000 + 11 CG2 CT 0 0 0 1 1 -0.306400 0.000000 + 122HG2 HC 0 0 0 1 1 0.083600 0.000000 + 133HG2 HC 0 0 0 1 1 0.083600 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 new file mode 100644 index 0000000..c4197b2 --- /dev/null +++ b/src/data/amber_s/VAL_C.sgm @@ -0,0 +1,201 @@ +# +$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 + 133HG2 0 0 0 1 1 + HC 0.083600 0.000000 + 144HG2 0 0 0 1 1 + HC 0.083600 0.000000 + 15 C 0 1 0 1 1 + C 0.835000 0.000000 + 16 O 0 0 0 1 1 + O2 -0.817300 0.000000 + 17 OXT 0 0 0 1 1 + O2 -0.817300 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 11 0 0 + 0.000000 0.00000E+00 + 9 7 8 0 0 + 0.000000 0.00000E+00 + 10 7 9 0 0 + 0.000000 0.00000E+00 + 11 7 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 14 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 1 3 4 0 0 + 0.000000 0.00000E+00 + 3 1 3 5 0 0 + 0.000000 0.00000E+00 + 4 1 3 15 0 0 + 0.000000 0.00000E+00 + 5 4 3 5 0 0 + 0.000000 0.00000E+00 + 6 4 3 15 0 0 + 0.000000 0.00000E+00 + 7 5 3 15 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 11 0 0 + 0.000000 0.00000E+00 + 11 6 5 7 0 0 + 0.000000 0.00000E+00 + 12 6 5 11 0 0 + 0.000000 0.00000E+00 + 13 7 5 11 0 0 + 0.000000 0.00000E+00 + 14 5 7 8 0 0 + 0.000000 0.00000E+00 + 15 5 7 9 0 0 + 0.000000 0.00000E+00 + 16 5 7 10 0 0 + 0.000000 0.00000E+00 + 17 8 7 9 0 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0.00000E+00 + 14 1 3 15 17 0 0 + 0 0.000000 0.00000E+00 + 15 1 3 15 16 0 0 + 0 0.000000 0.00000E+00 + 16 4 3 15 16 0 0 + 0 0.000000 0.00000E+00 + 17 5 3 15 16 0 0 + 0 0.000000 0.00000E+00 + 18 5 3 15 17 0 0 + 0 0.000000 0.00000E+00 + 19 3 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 20 3 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 21 3 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 22 6 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 23 6 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 24 6 5 7 10 0 0 + 0 0.000000 0.00000E+00 + 25 11 5 7 8 0 0 + 0 0.000000 0.00000E+00 + 26 11 5 7 9 0 0 + 0 0.000000 0.00000E+00 + 27 11 5 7 10 0 0 + 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 new file mode 100644 index 0000000..9c3b575 --- /dev/null +++ b/src/data/amber_s/VAL_N.frg @@ -0,0 +1,38 @@ +$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 new file mode 100644 index 0000000..2a0125b --- /dev/null +++ b/src/data/amber_s/VAL_N.sgm @@ -0,0 +1,215 @@ +# +$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 new file mode 100644 index 0000000..15c07a1 --- /dev/null +++ b/src/data/amber_s/ZN.frg @@ -0,0 +1,8 @@ +# 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 new file mode 100644 index 0000000..1eef736 --- /dev/null +++ b/src/data/amber_s/amber.par @@ -0,0 +1,1101 @@ +# +#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 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4.18400E+02 +CC -NA -CR 2.09440 5.85760E+02 +CC -NA -H 2.09440 4.18400E+02 +CR -NA -CW 2.09440 5.85760E+02 +CR -NA -H 2.09440 4.18400E+02 +CW -NA -H 2.09440 4.18400E+02 +CN -NA -CW 1.94779 5.85760E+02 +CN -NA -H 2.14850 4.18400E+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 4.18400E+02 +CA -OH -HO 1.97222 4.18400E+02 +CT -OH -HO 1.89368 4.60240E+02 +HO -OH -P 1.89368 3.76560E+02 +C -OS -CT 2.04204 5.02080E+02 +CM -OS -CT 2.04204 5.02080E+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 +CB -NB -LP 2.19911 1.25520E+03 +CC -NB -LP 2.19911 1.25520E+03 +CK -NB -LP 2.19911 1.25520E+03 +CR -NB -LP 2.19911 1.25520E+03 +CV -NB -LP 2.19911 1.25520E+03 +C -NC -LP 2.09440 1.25520E+03 +CA -NC -LP 2.09440 1.25520E+03 +CB -NC -LP 2.09440 1.25520E+03 +CQ -NC -LP 2.09440 1.25520E+03 +CT -N3 -LP 1.91114 1.25520E+03 +H -N3 -LP 1.91114 1.25520E+03 +CT -NT -LP 1.91114 1.25520E+03 +H -NT -LP 1.91114 1.25520E+03 +C -O -LP 2.09440 1.25520E+03 +LP -O -LP 2.09440 1.25520E+03 +C -OH -LP 2.09440 1.25520E+03 +CT -OH -LP 1.91114 1.25520E+03 +HO -OH -LP 1.91114 1.25520E+03 +LP -OH -LP 1.91114 1.25520E+03 +C -OS -LP 1.91114 1.25520E+03 +CM -OS -LP 1.91114 1.25520E+03 +CT -OS -LP 1.91114 1.25520E+03 +LP -OS -LP 1.91114 1.25520E+03 +CT -S -LP 1.57080 1.25520E+03 +CT -SH -LP 1.57080 1.25520E+03 +LP -OS -P 1.91114 1.25520E+03 +LP -S -LP 3.14159 1.25520E+03 +LP -SH -LP 3.14159 1.25520E+03 +HS -SH -LP 1.57080 1.25520E+03 +Proper dihedrals + -C -C - 3.14159 1.51670E+01 2 + -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 -CT - 0.00000 0.00000E+00 2 + -C -N - 3.14159 1.04600E+01 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 -O - 3.14159 1.17152E+01 2 + -C -OH - 3.14159 9.62320E+00 2 + -C -OS - 3.14159 1.12968E+01 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 -CN - 3.14159 1.51670E+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 + -CA -OH - 3.14159 3.76560E+00 2 + -CB -CB - 3.14159 2.28028E+01 2 + -CB -CN - 3.14159 1.25520E+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 + -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 + -CD -CD - 3.14159 4.18400E+00 2 + -CD -CT - 0.00000 0.00000E+00 2 + -CD -CM - 3.14159 2.78236E+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 + -CM -OS - 3.14159 4.39320E+00 2 + -CN -NA - 3.14159 6.38060E+00 2 + -CQ -NC - 3.14159 2.84512E+01 2 + -CT -CT - 0.00000 6.50844E-01 3 + -CT -CY - 0.00000 0.00000E+00 1 + -CT -ZC - 0.00000 0.00000E+00 1 + -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 -NT - 0.00000 1.25520E+00 3 + -CT -N3 - 0.00000 6.50844E-01 3 + -CT -OH - 0.00000 6.97333E-01 3 + -CT -OS - 0.00000 1.60387E+00 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 + -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 + -OH -P - 0.00000 1.04600E+00 3 + -OS -P - 0.00000 1.04600E+00 3 +N -C -CT -N 3.14159 7.11280E+00 -1 +N -C -CT -N 3.14159 8.36800E+00 2 +C -CT -N -C 3.14159 3.55640E+00 -2 +C -CT -N -C 0.00000 3.34720E+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 +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 +O -C -CT -H1 0.00000 3.34720E+00 -1 +O -C -CT -H1 3.14159 3.34720E-01 3 +O -C -CT -HC 0.00000 3.34720E+00 -1 +O -C -CT -HC 3.14159 3.34720E-01 3 +HC -CT -CT -HC 0.00000 6.27600E-01 3 +HC -CT -CT -CT 0.00000 6.69440E-01 3 +CM -CM -CT -HC 3.14159 1.58992E+00 -3 +CM -CM -CT -HC 0.00000 4.81160E+00 1 +CT -CT -OH -HO 0.00000 6.69440E-01 -3 +CT -CT -OH -HO 0.00000 1.04600E+00 1 +O -C -OH -HO 3.14159 9.62320E+00 -2 +O -C -OH -HO 0.00000 7.94960E+00 1 +O -C -CM -CM 3.14159 9.10020E+00 -2 +O -C -CM -CM 0.00000 1.25520E+00 3 +CT -CM -CM -CT 3.14159 2.78236E+01 -2 +CT -CM -CM -CT 3.14159 7.94960E+00 1 +CT -CT -CT -CT 0.00000 7.53120E-01 -3 +CT -CT -CT -CT 3.14159 1.04600E+00 -2 +CT -CT -CT -CT 3.14159 8.36800E-01 1 +CT -CT -NT -CT 0.00000 1.25520E+00 -3 +CT -CT -NT -CT 3.14159 2.00832E+00 2 +CT -CT -OS -CT 0.00000 1.60247E+00 -3 +CT -CT -OS -CT 3.14159 4.18400E-01 2 +CT -CT -OS -C 0.00000 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 new file mode 100644 index 0000000..a145c77 --- /dev/null +++ b/src/data/amber_s/amber95.par @@ -0,0 +1,878 @@ +# +# 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 new file mode 100644 index 0000000..9864474 --- /dev/null +++ b/src/data/amber_t/amber.par @@ -0,0 +1,268 @@ +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 new file mode 100644 index 0000000..9740331 --- /dev/null +++ b/src/data/amber_u/CTT.frg @@ -0,0 +1,14 @@ +# 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 new file mode 100644 index 0000000..cab5748 --- /dev/null +++ b/src/data/amber_u/amber.par @@ -0,0 +1,26 @@ +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 new file mode 100644 index 0000000..c7195ce --- /dev/null +++ b/src/data/amber_x/amber.par @@ -0,0 +1,20 @@ +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 new file mode 100644 index 0000000..ba0717b --- /dev/null +++ b/src/data/amber_x/clfm.sgm @@ -0,0 +1,35 @@ +# 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 new file mode 100644 index 0000000..8ddfc20 --- /dev/null +++ b/src/data/amber_x/glycam.par @@ -0,0 +1,188 @@ +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 new file mode 100644 index 0000000..7632953 --- /dev/null +++ b/src/data/amber_x/meoh.sgm @@ -0,0 +1,47 @@ +# 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 new file mode 100644 index 0000000..ae37e49 --- /dev/null +++ b/src/data/amber_x/spce.sgm @@ -0,0 +1,17 @@ +# +$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 new file mode 100644 index 0000000..6ecf71e --- /dev/null +++ b/src/data/amber_x/thfs.sgm @@ -0,0 +1,173 @@ +# 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 new file mode 100644 index 0000000..b3ddc7c --- /dev/null +++ b/src/data/charmm_s/ALA.frg @@ -0,0 +1,22 @@ +$ALA + 10 1 1 0 +ALA + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT3 0 0 0 2 1 -0.270000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 84HB HA 0 0 0 2 1 0.090000 0.000000 + 9 C C 2 1 0 3 1 0.510000 0.000000 + 10 O O 0 0 0 3 1 -0.510000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 9 + 5 6 + 5 7 + 5 8 + 9 10 diff --git a/src/data/charmm_s/ALA_C.frg b/src/data/charmm_s/ALA_C.frg new file mode 100644 index 0000000..a5d7b23 --- /dev/null +++ b/src/data/charmm_s/ALA_C.frg @@ -0,0 +1,24 @@ +$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 new file mode 100644 index 0000000..925d0fa --- /dev/null +++ b/src/data/charmm_s/ALA_N.frg @@ -0,0 +1,26 @@ +$ALA_N + 12 1 1 0 +ALA_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT3 0 0 0 2 1 -0.270000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 104HB HA 0 0 0 2 1 0.090000 0.000000 + 11 C C 2 1 0 3 1 0.510000 0.000000 + 12 O O 0 0 0 3 1 -0.510000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 5 6 + 5 7 + 5 11 + 7 8 + 7 9 + 7 10 + 11 12 diff --git a/src/data/charmm_s/ARG.frg b/src/data/charmm_s/ARG.frg new file mode 100644 index 0000000..af1f1d2 --- /dev/null +++ b/src/data/charmm_s/ARG.frg @@ -0,0 +1,50 @@ +$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 new file mode 100644 index 0000000..13b5c1c --- /dev/null +++ b/src/data/charmm_s/ARG_C.frg @@ -0,0 +1,52 @@ +$ARG_C + 25 1 1 0 +ARG_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 CD CT2 0 0 0 4 1 0.200000 0.000000 + 122HD HA 0 0 0 4 1 0.090000 0.000000 + 133HD HA 0 0 0 4 1 0.090000 0.000000 + 14 NE NC2 0 0 0 4 1 -0.700000 0.000000 + 15 HE HC 0 0 0 4 1 0.440000 0.000000 + 16 CZ C 0 1 0 4 1 0.640000 0.000000 + 17 NH1 NC2 0 0 0 4 1 -0.800000 0.000000 + 182HH1 HC 0 0 0 4 1 0.460000 0.000000 + 193HH1 HC 0 0 0 4 1 0.460000 0.000000 + 20 NH2 NC2 0 0 0 4 1 -0.800000 0.000000 + 212HH2 HC 0 0 0 4 1 0.460000 0.000000 + 223HH2 HC 0 0 0 4 1 0.460000 0.000000 + 23 C CC 0 0 0 3 1 0.340000 0.000000 + 24 O OC 0 0 0 3 1 -0.670000 0.000000 + 25 OXT OC 0 0 0 3 1 -0.670000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 23 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 8 11 + 11 12 + 11 13 + 11 14 + 14 15 + 14 16 + 16 17 + 16 20 + 17 18 + 17 19 + 20 21 + 20 22 + 23 24 + 23 25 diff --git a/src/data/charmm_s/ARG_N.frg b/src/data/charmm_s/ARG_N.frg new file mode 100644 index 0000000..3d2ef7c --- /dev/null +++ b/src/data/charmm_s/ARG_N.frg @@ -0,0 +1,54 @@ +$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 new file mode 100644 index 0000000..9637d35 --- /dev/null +++ b/src/data/charmm_s/ASN.frg @@ -0,0 +1,30 @@ +$ASN + 14 1 1 0 +ASN + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CC 0 1 0 3 1 0.550000 0.000000 + 9 OD1 O 0 0 0 3 1 -0.550000 0.000000 + 10 ND2 NH2 0 1 0 4 1 -0.620000 0.000000 + 112HD2 H 0 0 0 4 1 0.320000 0.000000 + 123HD2 H 0 0 0 4 1 0.300000 0.000000 + 13 C C 2 1 0 5 1 0.510000 0.000000 + 14 O O 0 0 0 5 1 -0.510000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 13 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 10 11 + 10 12 + 13 14 diff --git a/src/data/charmm_s/ASN_C.frg b/src/data/charmm_s/ASN_C.frg new file mode 100644 index 0000000..5b0e877 --- /dev/null +++ b/src/data/charmm_s/ASN_C.frg @@ -0,0 +1,32 @@ +$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 new file mode 100644 index 0000000..0911c3a --- /dev/null +++ b/src/data/charmm_s/ASN_N.frg @@ -0,0 +1,34 @@ +$ASN_N + 16 1 1 0 +ASN_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CC 0 1 0 3 1 0.550000 0.000000 + 11 OD1 O 0 0 0 3 1 -0.550000 0.000000 + 12 ND2 NH2 0 1 0 4 1 -0.620000 0.000000 + 132HD2 H 0 0 0 4 1 0.320000 0.000000 + 143HD2 H 0 0 0 4 1 0.300000 0.000000 + 15 C C 2 1 0 5 1 0.510000 0.000000 + 16 O O 0 0 0 5 1 -0.510000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 5 6 + 5 7 + 5 15 + 7 8 + 7 9 + 7 10 + 10 11 + 10 12 + 12 13 + 12 14 + 15 16 diff --git a/src/data/charmm_s/ASP.frg b/src/data/charmm_s/ASP.frg new file mode 100644 index 0000000..82c212d --- /dev/null +++ b/src/data/charmm_s/ASP.frg @@ -0,0 +1,26 @@ +$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 new file mode 100644 index 0000000..de60971 --- /dev/null +++ b/src/data/charmm_s/ASP_C.frg @@ -0,0 +1,28 @@ +$ASP_C + 13 1 1 0 +ASP_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.280000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CC 0 0 0 2 1 0.620000 0.000000 + 9 OD1 OC 0 1 0 2 1 -0.760000 0.000000 + 10 OD2 OC 0 0 0 2 1 -0.760000 0.000000 + 11 C CC 0 0 0 3 1 0.340000 0.000000 + 12 O OC 0 0 0 3 1 -0.670000 0.000000 + 13 OXT OC 0 0 0 3 1 -0.670000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 11 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 11 12 + 11 13 diff --git a/src/data/charmm_s/ASP_N.frg b/src/data/charmm_s/ASP_N.frg new file mode 100644 index 0000000..fdbe71c --- /dev/null +++ b/src/data/charmm_s/ASP_N.frg @@ -0,0 +1,30 @@ +$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 new file mode 100644 index 0000000..731d469 --- /dev/null +++ b/src/data/charmm_s/CO.frg @@ -0,0 +1,5 @@ +$CO + 2 1 1 0 +CO + 1 C CM 0 0 0 1 1 0.020000 0.000000 + 2 O OM 0 0 0 1 1 -0.020000 0.000000 diff --git a/src/data/charmm_s/CYS.frg b/src/data/charmm_s/CYS.frg new file mode 100644 index 0000000..68c6f48 --- /dev/null +++ b/src/data/charmm_s/CYS.frg @@ -0,0 +1,24 @@ +$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 new file mode 100644 index 0000000..1f5b510 --- /dev/null +++ b/src/data/charmm_s/CYS_C.frg @@ -0,0 +1,27 @@ +$CYSH_C + 12 1 1 0 +CYSH_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.110000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 SG S 0 0 0 2 1 -0.230000 0.000000 + 9 HG HS 0 0 0 2 1 0.160000 0.000000 + 10 C CC 0 0 0 3 1 0.340000 0.000000 + 11 O OC 0 0 0 3 1 -0.670000 0.000000 + 12 OXT OC 0 0 0 3 1 -0.670000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 10 + 5 6 + 5 7 + 5 8 + 8 9 + 10 11 + 10 12 + diff --git a/src/data/charmm_s/CYS_N.frg b/src/data/charmm_s/CYS_N.frg new file mode 100644 index 0000000..4f1305f --- /dev/null +++ b/src/data/charmm_s/CYS_N.frg @@ -0,0 +1,28 @@ +$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 new file mode 100644 index 0000000..2ce2f66 --- /dev/null +++ b/src/data/charmm_s/CYX.frg @@ -0,0 +1,22 @@ +$CYX + 10 1 1 0 +CYX + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.100000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 SG SM 3 0 0 2 1 -0.080000 0.000000 + 9 C C 2 1 0 3 1 0.510000 0.000000 + 10 O O 0 0 0 3 1 -0.510000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 9 + 5 6 + 5 7 + 5 8 + 9 10 diff --git a/src/data/charmm_s/CYX_C.frg b/src/data/charmm_s/CYX_C.frg new file mode 100644 index 0000000..e8bac7f --- /dev/null +++ b/src/data/charmm_s/CYX_C.frg @@ -0,0 +1,25 @@ +$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 new file mode 100644 index 0000000..ee79551 --- /dev/null +++ b/src/data/charmm_s/CYX_N.frg @@ -0,0 +1,26 @@ +$CYS_N + 12 1 1 0 +CYS_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.100000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 SG S 3 0 0 2 1 -0.080000 0.000000 + 11 C C 2 1 0 3 1 0.510000 0.000000 + 12 O O 0 0 0 3 1 -0.510000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 5 6 + 5 7 + 5 11 + 7 8 + 7 9 + 7 10 + 11 12 diff --git a/src/data/charmm_s/DUM.frg b/src/data/charmm_s/DUM.frg new file mode 100644 index 0000000..c0f49bc --- /dev/null +++ b/src/data/charmm_s/DUM.frg @@ -0,0 +1,4 @@ +$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 new file mode 100644 index 0000000..6b9a050 --- /dev/null +++ b/src/data/charmm_s/GLN.frg @@ -0,0 +1,36 @@ +$GLN + 17 1 1 0 +GLN + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 CD CC 0 1 0 4 1 0.550000 0.000000 + 12 OE1 O 0 0 0 4 1 -0.550000 0.000000 + 13 NE2 NH2 0 1 0 5 1 -0.620000 0.000000 + 142HE2 H 0 0 0 5 1 0.320000 0.000000 + 153HE2 H 0 0 0 5 1 0.300000 0.000000 + 16 C C 2 1 0 6 1 0.510000 0.000000 + 17 O O 0 0 0 6 1 -0.510000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 16 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 8 11 + 11 12 + 11 13 + 13 14 + 13 15 + 16 17 diff --git a/src/data/charmm_s/GLN_C.frg b/src/data/charmm_s/GLN_C.frg new file mode 100644 index 0000000..47a6d81 --- /dev/null +++ b/src/data/charmm_s/GLN_C.frg @@ -0,0 +1,38 @@ +$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 new file mode 100644 index 0000000..43d6720 --- /dev/null +++ b/src/data/charmm_s/GLN_N.frg @@ -0,0 +1,40 @@ +$GLN_N + 19 1 1 0 +GLN_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CT2 0 0 0 3 1 -0.180000 0.000000 + 112HG HA 0 0 0 3 1 0.090000 0.000000 + 123HG HA 0 0 0 3 1 0.090000 0.000000 + 13 CD CC 0 1 0 4 1 0.550000 0.000000 + 14 OE1 O 0 0 0 4 1 -0.550000 0.000000 + 15 NE2 NH2 0 1 0 5 1 -0.620000 0.000000 + 162HE2 H 0 0 0 5 1 0.320000 0.000000 + 173HE2 H 0 0 0 5 1 0.300000 0.000000 + 18 C C 2 1 0 6 1 0.510000 0.000000 + 19 O O 0 0 0 6 1 -0.510000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 5 6 + 5 7 + 5 18 + 7 8 + 7 9 + 7 10 + 10 11 + 10 12 + 10 13 + 13 14 + 13 15 + 15 16 + 15 17 + 18 19 diff --git a/src/data/charmm_s/GLU.frg b/src/data/charmm_s/GLU.frg new file mode 100644 index 0000000..9184b1f --- /dev/null +++ b/src/data/charmm_s/GLU.frg @@ -0,0 +1,32 @@ +$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 new file mode 100644 index 0000000..ba6d3c0 --- /dev/null +++ b/src/data/charmm_s/GLU_C.frg @@ -0,0 +1,34 @@ +$GLU_C + 16 1 1 0 +GLU_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.280000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 CD CC 0 0 0 3 1 0.620000 0.000000 + 12 OE1 OC 0 1 0 3 1 -0.760000 0.000000 + 13 OE2 OC 0 0 0 3 1 -0.760000 0.000000 + 14 C CC 0 0 0 3 1 0.340000 0.000000 + 15 O OC 0 0 0 3 1 -0.670000 0.000000 + 16 OXT OC 0 0 0 3 1 -0.670000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 14 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 8 11 + 11 12 + 11 13 + 14 15 + 14 16 diff --git a/src/data/charmm_s/GLU_N.frg b/src/data/charmm_s/GLU_N.frg new file mode 100644 index 0000000..6d8fb0d --- /dev/null +++ b/src/data/charmm_s/GLU_N.frg @@ -0,0 +1,36 @@ +$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 new file mode 100644 index 0000000..f6c2fe0 --- /dev/null +++ b/src/data/charmm_s/GLY.frg @@ -0,0 +1,16 @@ +$GLY + 7 1 1 0 +GLY + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT2 0 0 0 1 1 -0.020000 0.000000 + 42HA HB 0 0 0 1 1 0.090000 0.000000 + 53HA HB 0 0 0 1 1 0.090000 0.000000 + 6 C C 2 1 0 2 1 0.510000 0.000000 + 7 O O 0 0 0 2 1 -0.510000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 6 + 6 7 diff --git a/src/data/charmm_s/GLY_C.frg b/src/data/charmm_s/GLY_C.frg new file mode 100644 index 0000000..3894d85 --- /dev/null +++ b/src/data/charmm_s/GLY_C.frg @@ -0,0 +1,18 @@ +$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 new file mode 100644 index 0000000..11b4a33 --- /dev/null +++ b/src/data/charmm_s/GLY_N.frg @@ -0,0 +1,20 @@ +$GLY_N + 9 1 1 0 +GLY_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT2 0 0 0 1 1 0.130000 0.000000 + 62HA HB 0 0 0 1 1 0.090000 0.000000 + 73HA HB 0 0 0 1 1 0.090000 0.000000 + 8 C C 2 1 0 2 1 0.510000 0.000000 + 9 O O 0 0 0 2 1 -0.510000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 5 6 + 5 7 + 5 8 + 8 9 diff --git a/src/data/charmm_s/HEME.frg b/src/data/charmm_s/HEME.frg new file mode 100644 index 0000000..d8ac3c1 --- /dev/null +++ b/src/data/charmm_s/HEME.frg @@ -0,0 +1,156 @@ +$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 new file mode 100644 index 0000000..b6cc382 --- /dev/null +++ b/src/data/charmm_s/HSD.frg @@ -0,0 +1,37 @@ +$HSD + 17 1 1 0 +HSD + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 ND1 NR1 0 1 0 2 1 -0.360000 0.000000 + 6 HD1 H 0 0 0 2 1 0.320000 0.000000 + 7 CG CPH1 0 0 0 2 1 -0.050000 0.000000 + 8 CB CT2 0 0 0 2 1 -0.090000 0.000000 + 92HB HA 0 0 0 2 1 0.090000 0.000000 + 103HB HA 0 0 0 2 1 0.090000 0.000000 + 11 NE2 NR2 0 0 0 3 1 -0.700000 0.000000 + 12 CD2 CPH1 0 1 0 3 1 0.220000 0.000000 + 13 HD2 HR3 0 0 0 3 1 0.100000 0.000000 + 14 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 + 15 HE1 HR1 0 0 0 3 1 0.130000 0.000000 + 16 C C 2 1 0 4 1 0.510000 0.000000 + 17 O O 0 0 0 4 1 -0.510000 0.000000 + 1 2 + 1 3 + 3 4 + 3 8 + 3 16 + 5 6 + 5 7 + 5 14 + 7 8 + 7 12 + 8 9 + 8 10 + 11 12 + 11 14 + 12 13 + 14 15 + 16 17 diff --git a/src/data/charmm_s/HSD_C.frg b/src/data/charmm_s/HSD_C.frg new file mode 100644 index 0000000..134516f --- /dev/null +++ b/src/data/charmm_s/HSD_C.frg @@ -0,0 +1,39 @@ +$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 new file mode 100644 index 0000000..6b9c8de --- /dev/null +++ b/src/data/charmm_s/HSD_N.frg @@ -0,0 +1,41 @@ +$HSD_N + 19 1 1 0 +HSD_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 ND1 NR1 0 1 0 2 1 -0.360000 0.000000 + 8 HD1 H 0 0 0 2 1 0.320000 0.000000 + 9 CG CPH1 0 0 0 2 1 -0.050000 0.000000 + 10 CB CT2 0 0 0 2 1 -0.090000 0.000000 + 112HB HA 0 0 0 2 1 0.090000 0.000000 + 123HB HA 0 0 0 2 1 0.090000 0.000000 + 13 NE2 NR2 0 0 0 3 1 -0.700000 0.000000 + 14 CD2 CPH1 0 1 0 3 1 0.220000 0.000000 + 15 HD2 HR3 0 0 0 3 1 0.100000 0.000000 + 16 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 + 17 HE1 HR1 0 0 0 3 1 0.130000 0.000000 + 18 C C 2 1 0 4 1 0.510000 0.000000 + 19 O O 0 0 0 4 1 -0.510000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 5 6 + 5 10 + 5 18 + 7 8 + 7 9 + 7 16 + 9 10 + 9 14 + 10 11 + 10 12 + 13 14 + 13 16 + 14 15 + 16 17 + 18 19 diff --git a/src/data/charmm_s/HSE.frg b/src/data/charmm_s/HSE.frg new file mode 100644 index 0000000..006fe31 --- /dev/null +++ b/src/data/charmm_s/HSE.frg @@ -0,0 +1,37 @@ +$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 new file mode 100644 index 0000000..78517b0 --- /dev/null +++ b/src/data/charmm_s/HSE_C.frg @@ -0,0 +1,39 @@ +$HSE_C + 18 1 1 0 +HSE_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 NE2 NR1 0 1 0 2 1 -0.360000 0.000000 + 6 HE2 H 0 0 0 2 1 0.320000 0.000000 + 7 CD2 CPH1 0 1 0 2 1 -0.050000 0.000000 + 8 HD2 HR3 0 0 0 2 1 0.090000 0.000000 + 9 ND1 NR2 0 0 0 3 1 -0.700000 0.000000 + 10 CG CPH1 0 0 0 3 1 0.220000 0.000000 + 11 CE1 CPH2 0 1 0 3 1 0.250000 0.000000 + 12 HE1 HR1 0 0 0 3 1 0.130000 0.000000 + 13 CB CT2 0 0 0 3 1 -0.080000 0.000000 + 142HB HA 0 0 0 3 1 0.090000 0.000000 + 153HB HA 0 0 0 3 1 0.090000 0.000000 + 16 C CC 0 0 0 3 1 0.340000 0.000000 + 17 O OC 0 0 0 3 1 -0.670000 0.000000 + 18 OXT OC 0 0 0 3 1 -0.670000 0.000000 + 1 2 + 1 3 + 3 4 + 3 13 + 3 16 + 5 6 + 5 7 + 5 11 + 7 8 + 7 10 + 9 10 + 9 11 + 10 13 + 11 12 + 13 14 + 13 15 + 16 17 + 16 18 diff --git a/src/data/charmm_s/HSE_N.frg b/src/data/charmm_s/HSE_N.frg new file mode 100644 index 0000000..90c5251 --- /dev/null +++ b/src/data/charmm_s/HSE_N.frg @@ -0,0 +1,41 @@ +$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 new file mode 100644 index 0000000..fb29f76 --- /dev/null +++ b/src/data/charmm_s/HSP.frg @@ -0,0 +1,39 @@ +$HSP + 18 1 1 0 +HSP + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 ND1 NR3 0 0 0 2 1 -0.510000 0.000000 + 6 HD1 H 0 1 0 2 1 0.440000 0.000000 + 7 NE2 NR3 0 0 0 2 1 -0.510000 0.000000 + 8 HE2 H 0 1 0 2 1 0.440000 0.000000 + 9 CE1 CPH2 0 0 0 2 1 0.320000 0.000000 + 10 HE1 HR2 0 0 0 2 1 0.180000 0.000000 + 11 CD2 CPH1 0 0 0 3 1 0.190000 0.000000 + 12 HD2 HR1 0 0 0 3 1 0.130000 0.000000 + 13 CG CPH1 0 0 0 3 1 0.190000 0.000000 + 14 CB CT2 0 0 0 3 1 -0.050000 0.000000 + 152HB HA 0 0 0 3 1 0.090000 0.000000 + 163HB HA 0 0 0 3 1 0.090000 0.000000 + 17 C C 2 1 0 4 1 0.510000 0.000000 + 18 O O 0 0 0 4 1 -0.510000 0.000000 + 1 2 + 1 3 + 3 4 + 3 14 + 3 17 + 5 6 + 5 9 + 5 13 + 7 8 + 7 9 + 7 11 + 9 10 + 11 12 + 11 13 + 13 14 + 14 15 + 14 16 + 17 18 diff --git a/src/data/charmm_s/HSP_C.frg b/src/data/charmm_s/HSP_C.frg new file mode 100644 index 0000000..66551aa --- /dev/null +++ b/src/data/charmm_s/HSP_C.frg @@ -0,0 +1,41 @@ +$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 new file mode 100644 index 0000000..8de1ca1 --- /dev/null +++ b/src/data/charmm_s/HSP_N.frg @@ -0,0 +1,43 @@ +$HSP_N + 20 1 1 0 +HSP_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 ND1 NR3 0 0 0 2 1 -0.510000 0.000000 + 8 HD1 H 0 1 0 2 1 0.440000 0.000000 + 9 NE2 NR3 0 0 0 2 1 -0.510000 0.000000 + 10 HE2 H 0 1 0 2 1 0.440000 0.000000 + 11 CE1 CPH2 0 0 0 2 1 0.320000 0.000000 + 12 HE1 HR2 0 0 0 2 1 0.180000 0.000000 + 13 CD2 CPH1 0 0 0 3 1 0.190000 0.000000 + 14 HD2 HR1 0 0 0 3 1 0.130000 0.000000 + 15 CG CPH1 0 0 0 3 1 0.190000 0.000000 + 16 CB CT2 0 0 0 3 1 -0.050000 0.000000 + 172HB HA 0 0 0 3 1 0.090000 0.000000 + 183HB HA 0 0 0 3 1 0.090000 0.000000 + 19 C C 2 1 0 4 1 0.510000 0.000000 + 20 O O 0 0 0 4 1 -0.510000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 5 6 + 5 16 + 5 19 + 7 8 + 7 11 + 7 15 + 9 10 + 9 11 + 9 13 + 11 12 + 12 14 + 12 15 + 15 16 + 16 17 + 16 18 + 19 20 diff --git a/src/data/charmm_s/ILE.frg b/src/data/charmm_s/ILE.frg new file mode 100644 index 0000000..25ee105 --- /dev/null +++ b/src/data/charmm_s/ILE.frg @@ -0,0 +1,40 @@ +$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 new file mode 100644 index 0000000..2ffd521 --- /dev/null +++ b/src/data/charmm_s/ILE_C.frg @@ -0,0 +1,42 @@ +$ILE_C + 20 1 1 0 +ILE_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT1 0 0 0 2 1 -0.090000 0.000000 + 6 HB HA 0 0 0 2 1 0.090000 0.000000 + 7 CG2 CT3 0 0 0 3 1 -0.270000 0.000000 + 82HG2 HA 0 0 0 3 1 0.090000 0.000000 + 93HG2 HA 0 0 0 3 1 0.090000 0.000000 + 104HG2 HA 0 0 0 3 1 0.090000 0.000000 + 11 CG1 CT2 0 0 0 4 1 -0.180000 0.000000 + 122HG1 HA 0 0 0 4 1 0.090000 0.000000 + 133HG1 HA 0 0 0 4 1 0.090000 0.000000 + 14 CD CT3 0 0 0 5 1 -0.270000 0.000000 + 152HD HA 0 0 0 5 1 0.090000 0.000000 + 163HD HA 0 0 0 5 1 0.090000 0.000000 + 174HD HA 0 0 0 5 1 0.090000 0.000000 + 18 C CC 0 0 0 3 1 0.340000 0.000000 + 19 O OC 0 0 0 3 1 -0.670000 0.000000 + 20 OXT OC 0 0 0 3 1 -0.670000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 18 + 5 6 + 5 7 + 5 11 + 7 8 + 7 9 + 7 10 + 11 12 + 11 13 + 11 14 + 14 15 + 14 16 + 14 17 + 18 19 + 18 20 diff --git a/src/data/charmm_s/ILE_N.frg b/src/data/charmm_s/ILE_N.frg new file mode 100644 index 0000000..a4182d9 --- /dev/null +++ b/src/data/charmm_s/ILE_N.frg @@ -0,0 +1,44 @@ +$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 new file mode 100644 index 0000000..4885446 --- /dev/null +++ b/src/data/charmm_s/LEU.frg @@ -0,0 +1,40 @@ +$LEU + 19 1 1 0 +LEU + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT1 0 0 0 3 1 -0.090000 0.000000 + 9 HG HA 0 0 0 3 1 0.090000 0.000000 + 10 CD1 CT3 0 0 0 4 1 -0.270000 0.000000 + 112HD1 HA 0 0 0 4 1 0.090000 0.000000 + 123HD1 HA 0 0 0 4 1 0.090000 0.000000 + 134HD1 HA 0 0 0 4 1 0.090000 0.000000 + 14 CD2 CT3 0 0 0 5 1 -0.270000 0.000000 + 152HD2 HA 0 0 0 5 1 0.090000 0.000000 + 163HD2 HA 0 0 0 5 1 0.090000 0.000000 + 174HD2 HA 0 0 0 5 1 0.090000 0.000000 + 18 C C 2 1 0 6 1 0.510000 0.000000 + 19 O O 0 0 0 6 1 -0.510000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 18 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 8 14 + 10 11 + 10 12 + 10 13 + 14 15 + 14 16 + 14 17 + 18 19 diff --git a/src/data/charmm_s/LEU_C.frg b/src/data/charmm_s/LEU_C.frg new file mode 100644 index 0000000..0bac128 --- /dev/null +++ b/src/data/charmm_s/LEU_C.frg @@ -0,0 +1,42 @@ +$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 new file mode 100644 index 0000000..278fa9b --- /dev/null +++ b/src/data/charmm_s/LEU_N.frg @@ -0,0 +1,44 @@ +$LEU_N + 21 1 1 0 +LEU_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CT1 0 0 0 3 1 -0.090000 0.000000 + 11 HG HA 0 0 0 3 1 0.090000 0.000000 + 12 CD1 CT3 0 0 0 4 1 -0.270000 0.000000 + 132HD1 HA 0 0 0 4 1 0.090000 0.000000 + 143HD1 HA 0 0 0 4 1 0.090000 0.000000 + 154HD1 HA 0 0 0 4 1 0.090000 0.000000 + 16 CD2 CT3 0 0 0 5 1 -0.270000 0.000000 + 172HD2 HA 0 0 0 5 1 0.090000 0.000000 + 183HD2 HA 0 0 0 5 1 0.090000 0.000000 + 194HD2 HA 0 0 0 5 1 0.090000 0.000000 + 20 C C 2 1 0 6 1 0.510000 0.000000 + 21 O O 0 0 0 6 1 -0.510000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 5 6 + 5 7 + 5 20 + 7 8 + 7 9 + 7 10 + 10 11 + 10 12 + 10 16 + 12 13 + 12 14 + 12 15 + 16 17 + 16 18 + 16 19 + 20 21 diff --git a/src/data/charmm_s/LYS.frg b/src/data/charmm_s/LYS.frg new file mode 100644 index 0000000..5c72f1c --- /dev/null +++ b/src/data/charmm_s/LYS.frg @@ -0,0 +1,46 @@ +$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 new file mode 100644 index 0000000..6ae8755 --- /dev/null +++ b/src/data/charmm_s/LYS_C.frg @@ -0,0 +1,48 @@ +$LYS_C + 23 1 1 0 +LYS_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.180000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 CD CT2 0 0 0 4 1 -0.180000 0.000000 + 122HD HA 0 0 0 4 1 0.090000 0.000000 + 133HD HA 0 0 0 4 1 0.090000 0.000000 + 14 CE CT2 0 0 0 5 1 0.210000 0.000000 + 152HE HA 0 0 0 5 1 0.050000 0.000000 + 163HE HA 0 0 0 5 1 0.050000 0.000000 + 17 NZ NH3 0 0 0 5 1 -0.300000 0.000000 + 182HZ HC 0 0 0 5 1 0.330000 0.000000 + 193HZ HC 0 0 0 5 1 0.330000 0.000000 + 204HZ HC 0 0 0 5 1 0.330000 0.000000 + 21 C CC 0 0 0 3 1 0.340000 0.000000 + 22 O OC 0 0 0 3 1 -0.670000 0.000000 + 23 OXT OC 0 0 0 3 1 -0.670000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 21 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 8 11 + 11 12 + 11 13 + 11 14 + 14 15 + 14 16 + 14 17 + 17 18 + 17 19 + 17 20 + 21 22 + 21 23 diff --git a/src/data/charmm_s/LYS_N.frg b/src/data/charmm_s/LYS_N.frg new file mode 100644 index 0000000..26d10a1 --- /dev/null +++ b/src/data/charmm_s/LYS_N.frg @@ -0,0 +1,50 @@ +$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 new file mode 100644 index 0000000..31490fe --- /dev/null +++ b/src/data/charmm_s/MET.frg @@ -0,0 +1,36 @@ +$MET + 17 1 1 0 +MET + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CT2 0 0 0 3 1 -0.140000 0.000000 + 92HG HA 0 0 0 3 1 0.090000 0.000000 + 103HG HA 0 0 0 3 1 0.090000 0.000000 + 11 SD S 0 0 0 3 1 -0.090000 0.000000 + 12 CE CT3 0 0 0 3 1 -0.220000 0.000000 + 132HE HA 0 0 0 3 1 0.090000 0.000000 + 143HE HA 0 0 0 3 1 0.090000 0.000000 + 154HE HA 0 0 0 3 1 0.090000 0.000000 + 16 C C 2 1 0 4 1 0.510000 0.000000 + 17 O O 0 0 0 4 1 -0.510000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 16 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 8 11 + 11 12 + 12 13 + 12 14 + 12 15 + 16 17 diff --git a/src/data/charmm_s/MET_C.frg b/src/data/charmm_s/MET_C.frg new file mode 100644 index 0000000..4d9e876 --- /dev/null +++ b/src/data/charmm_s/MET_C.frg @@ -0,0 +1,38 @@ +$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 new file mode 100644 index 0000000..dbf00d4 --- /dev/null +++ b/src/data/charmm_s/MET_N.frg @@ -0,0 +1,40 @@ +$MET_N + 19 1 1 0 +MET_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CT2 0 0 0 3 1 -0.140000 0.000000 + 112HG HA 0 0 0 3 1 0.090000 0.000000 + 123HG HA 0 0 0 3 1 0.090000 0.000000 + 13 SD S 0 0 0 3 1 -0.090000 0.000000 + 14 CE CT3 0 0 0 3 1 -0.220000 0.000000 + 152HE HA 0 0 0 3 1 0.090000 0.000000 + 163HE HA 0 0 0 3 1 0.090000 0.000000 + 174HE HA 0 0 0 3 1 0.090000 0.000000 + 18 C C 2 1 0 4 1 0.510000 0.000000 + 19 O O 0 0 0 4 1 -0.510000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 5 6 + 5 7 + 5 18 + 7 8 + 7 9 + 7 10 + 10 11 + 10 12 + 10 13 + 13 14 + 14 15 + 14 16 + 14 17 + 18 19 diff --git a/src/data/charmm_s/O2.frg b/src/data/charmm_s/O2.frg new file mode 100644 index 0000000..9671fbe --- /dev/null +++ b/src/data/charmm_s/O2.frg @@ -0,0 +1,6 @@ +$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 new file mode 100644 index 0000000..aa932ff --- /dev/null +++ b/src/data/charmm_s/PHE.frg @@ -0,0 +1,43 @@ +$PHE + 20 1 1 0 +PHE + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CA 0 0 0 3 1 0.000000 0.000000 + 9 CD1 CA 0 0 0 4 1 -0.115000 0.000000 + 10 HD1 HP 0 0 0 4 1 0.115000 0.000000 + 11 CD2 CA 0 0 0 5 1 -0.115000 0.000000 + 12 HD2 HP 0 0 0 5 1 0.115000 0.000000 + 13 CE1 CA 0 0 0 6 1 -0.115000 0.000000 + 14 HE1 HP 0 0 0 6 1 0.115000 0.000000 + 15 CE2 CA 0 0 0 7 1 -0.115000 0.000000 + 16 HE2 HP 0 0 0 7 1 0.115000 0.000000 + 17 CZ CA 0 0 0 8 1 -0.115000 0.000000 + 18 HZ HP 0 0 0 8 1 0.115000 0.000000 + 19 C C 2 1 0 9 1 0.510000 0.000000 + 20 O O 0 0 0 9 1 -0.510000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 19 + 5 6 + 5 7 + 5 8 + 8 9 + 8 11 + 9 10 + 9 13 + 11 12 + 11 15 + 13 14 + 13 17 + 15 16 + 15 17 + 17 18 + 19 20 diff --git a/src/data/charmm_s/PHE_C.frg b/src/data/charmm_s/PHE_C.frg new file mode 100644 index 0000000..2e1591e --- /dev/null +++ b/src/data/charmm_s/PHE_C.frg @@ -0,0 +1,45 @@ +$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 new file mode 100644 index 0000000..d61899e --- /dev/null +++ b/src/data/charmm_s/PHE_N.frg @@ -0,0 +1,47 @@ +$PHE_N + 22 1 1 0 +PHE_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CA 0 0 0 3 1 0.000000 0.000000 + 11 CD1 CA 0 0 0 4 1 -0.115000 0.000000 + 12 HD1 HP 0 0 0 4 1 0.115000 0.000000 + 13 CD2 CA 0 0 0 5 1 -0.115000 0.000000 + 14 HD2 HP 0 0 0 5 1 0.115000 0.000000 + 15 CE1 CA 0 0 0 6 1 -0.115000 0.000000 + 16 HE1 HP 0 0 0 6 1 0.115000 0.000000 + 17 CE2 CA 0 0 0 7 1 -0.115000 0.000000 + 18 HE2 HP 0 0 0 7 1 0.115000 0.000000 + 19 CZ CA 0 0 0 8 1 -0.115000 0.000000 + 20 HZ HP 0 0 0 8 1 0.115000 0.000000 + 21 C C 2 1 0 9 1 0.510000 0.000000 + 22 O O 0 0 0 9 1 -0.510000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 5 6 + 5 7 + 5 21 + 7 8 + 7 9 + 7 10 + 10 11 + 10 13 + 11 12 + 11 15 + 13 14 + 13 17 + 15 16 + 15 19 + 17 18 + 17 19 + 19 20 + 21 22 diff --git a/src/data/charmm_s/PRO.frg b/src/data/charmm_s/PRO.frg new file mode 100644 index 0000000..5430522 --- /dev/null +++ b/src/data/charmm_s/PRO.frg @@ -0,0 +1,31 @@ +$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 new file mode 100644 index 0000000..ea0cc19 --- /dev/null +++ b/src/data/charmm_s/PRO_C.frg @@ -0,0 +1,33 @@ +$PRO_C + 15 1 1 0 +PRO_C + 1 N N 1 1 0 1 1 -0.290000 0.000000 + 2 CA CP1 0 0 0 1 1 0.020000 0.000000 + 3 HA HB 0 0 0 1 1 0.090000 0.000000 + 4 CD CP3 0 0 0 1 1 0.000000 0.000000 + 52HD HA 0 0 0 1 1 0.090000 0.000000 + 63HD HA 0 0 0 1 1 0.090000 0.000000 + 7 CB CP2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CP2 0 0 0 3 1 -0.180000 0.000000 + 112HG HA 0 0 0 3 1 0.090000 0.000000 + 123HG HA 0 0 0 3 1 0.090000 0.000000 + 13 C CC 0 0 0 3 1 0.340000 0.000000 + 14 O OC 0 0 0 3 1 -0.670000 0.000000 + 15 OXT OC 0 0 0 3 1 -0.670000 0.000000 + 1 2 + 1 4 + 2 3 + 2 7 + 2 13 + 4 5 + 4 6 + 4 10 + 7 8 + 7 9 + 7 10 + 10 11 + 10 12 + 13 14 + 13 15 diff --git a/src/data/charmm_s/PRO_N.frg b/src/data/charmm_s/PRO_N.frg new file mode 100644 index 0000000..801ca49 --- /dev/null +++ b/src/data/charmm_s/PRO_N.frg @@ -0,0 +1,35 @@ +$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 new file mode 100644 index 0000000..5465f01 --- /dev/null +++ b/src/data/charmm_s/SER.frg @@ -0,0 +1,24 @@ +$SER + 11 1 1 0 +SER + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 0.050000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 OG OH1 0 0 0 2 1 -0.660000 0.000000 + 9 HG H 0 0 0 2 1 0.430000 0.000000 + 10 C C 2 1 0 3 1 0.510000 0.000000 + 11 O O 0 0 0 3 1 -0.510000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 10 + 5 6 + 5 7 + 5 8 + 8 9 + 10 11 diff --git a/src/data/charmm_s/SER_C.frg b/src/data/charmm_s/SER_C.frg new file mode 100644 index 0000000..2366c4d --- /dev/null +++ b/src/data/charmm_s/SER_C.frg @@ -0,0 +1,26 @@ +$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 new file mode 100644 index 0000000..2ec3ba4 --- /dev/null +++ b/src/data/charmm_s/SER_N.frg @@ -0,0 +1,28 @@ +$SER_N + 13 1 1 0 +SER_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 0.050000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 OG OH1 0 0 0 2 1 -0.660000 0.000000 + 11 HG H 0 0 0 2 1 0.430000 0.000000 + 12 C C 2 1 0 3 1 0.510000 0.000000 + 13 O O 0 0 0 3 1 -0.510000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 5 6 + 5 7 + 5 12 + 7 8 + 7 9 + 7 10 + 10 11 + 12 13 diff --git a/src/data/charmm_s/THR.frg b/src/data/charmm_s/THR.frg new file mode 100644 index 0000000..a9e4297 --- /dev/null +++ b/src/data/charmm_s/THR.frg @@ -0,0 +1,30 @@ +$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 new file mode 100644 index 0000000..eec8de2 --- /dev/null +++ b/src/data/charmm_s/THR_C.frg @@ -0,0 +1,32 @@ +$THR_C + 15 1 1 0 +THR_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT1 0 0 0 2 1 0.140000 0.000000 + 6 HB HA 0 0 0 2 1 0.090000 0.000000 + 7 OG1 OH1 0 0 0 2 1 -0.660000 0.000000 + 8 HG1 H 0 0 0 2 1 0.430000 0.000000 + 9 CG2 CT3 0 0 0 3 1 -0.270000 0.000000 + 102HG2 HA 0 0 0 3 1 0.090000 0.000000 + 113HG2 HA 0 0 0 3 1 0.090000 0.000000 + 124HG2 HA 0 0 0 3 1 0.090000 0.000000 + 13 C CC 0 0 0 3 1 0.340000 0.000000 + 14 O OC 0 0 0 3 1 -0.670000 0.000000 + 15 OXT OC 0 0 0 3 1 -0.670000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 13 + 5 6 + 5 7 + 5 9 + 7 8 + 9 10 + 9 11 + 9 12 + 13 14 + 13 15 diff --git a/src/data/charmm_s/THR_N.frg b/src/data/charmm_s/THR_N.frg new file mode 100644 index 0000000..9941435 --- /dev/null +++ b/src/data/charmm_s/THR_N.frg @@ -0,0 +1,34 @@ +$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 new file mode 100644 index 0000000..8bded83 --- /dev/null +++ b/src/data/charmm_s/TIP3.frg @@ -0,0 +1,9 @@ +$TIP3 + 3 1 1 0 +TIP3 + 1 OH2 OT 0 0 0 1 1 -0.830000 0.000000 + 2 H1 HT 0 0 0 1 1 0.410000 0.000000 + 3 H2 HT 0 0 0 1 1 0.410000 0.000000 + 1 2 + 1 3 + 2 3 diff --git a/src/data/charmm_s/TP3M.frg b/src/data/charmm_s/TP3M.frg new file mode 100644 index 0000000..9bba026 --- /dev/null +++ b/src/data/charmm_s/TP3M.frg @@ -0,0 +1,8 @@ +$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 new file mode 100644 index 0000000..7882866 --- /dev/null +++ b/src/data/charmm_s/TRP.frg @@ -0,0 +1,52 @@ +$TRP + 24 1 1 0 +TRP + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CY 0 0 0 3 1 -0.030000 0.000000 + 9 CD2 CPT 0 0 0 3 1 -0.020000 0.000000 + 10 CD1 CA 0 0 0 3 1 0.035000 0.000000 + 11 HD1 HP 0 0 0 3 1 0.115000 0.000000 + 12 NE1 NY 0 0 0 3 1 -0.610000 0.000000 + 13 HE1 H 0 0 0 3 1 0.380000 0.000000 + 14 CE2 CPT 0 0 0 3 1 0.130000 0.000000 + 15 CE3 CA 0 0 0 4 1 -0.115000 0.000000 + 16 HE3 HP 0 0 0 4 1 0.115000 0.000000 + 17 CZ2 CA 0 0 0 5 1 -0.115000 0.000000 + 18 HZ2 HP 0 0 0 5 1 0.115000 0.000000 + 19 CZ3 CA 0 0 0 6 1 -0.115000 0.000000 + 20 HZ3 HP 0 0 0 6 1 0.115000 0.000000 + 21 CH2 CA 0 0 0 7 1 -0.115000 0.000000 + 22 HH2 HP 0 0 0 7 1 0.115000 0.000000 + 23 C C 2 1 0 8 1 0.510000 0.000000 + 24 O O 0 0 0 8 1 -0.510000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 23 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 9 14 + 9 15 + 10 11 + 10 12 + 12 13 + 12 14 + 14 17 + 15 16 + 15 19 + 17 18 + 17 21 + 19 20 + 19 21 + 21 22 + 23 24 diff --git a/src/data/charmm_s/TRP_C.frg b/src/data/charmm_s/TRP_C.frg new file mode 100644 index 0000000..5dd057b --- /dev/null +++ b/src/data/charmm_s/TRP_C.frg @@ -0,0 +1,54 @@ +$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 new file mode 100644 index 0000000..1f49de7 --- /dev/null +++ b/src/data/charmm_s/TRP_N.frg @@ -0,0 +1,56 @@ +$TRP_N + 26 1 1 0 +TRP_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 82HB HA 0 0 0 2 1 0.090000 0.000000 + 93HB HA 0 0 0 2 1 0.090000 0.000000 + 10 CG CY 0 0 0 3 1 -0.030000 0.000000 + 11 CD2 CPT 0 0 0 3 1 -0.020000 0.000000 + 12 CD1 CA 0 0 0 3 1 0.035000 0.000000 + 13 HD1 HP 0 0 0 3 1 0.115000 0.000000 + 14 NE1 NY 0 0 0 3 1 -0.610000 0.000000 + 15 HE1 H 0 0 0 3 1 0.380000 0.000000 + 16 CE2 CPT 0 0 0 3 1 0.130000 0.000000 + 17 CE3 CA 0 0 0 4 1 -0.115000 0.000000 + 18 HE3 HP 0 0 0 4 1 0.115000 0.000000 + 19 CZ2 CA 0 0 0 5 1 -0.115000 0.000000 + 20 HZ2 HP 0 0 0 5 1 0.115000 0.000000 + 21 CZ3 CA 0 0 0 6 1 -0.115000 0.000000 + 22 HZ3 HP 0 0 0 6 1 0.115000 0.000000 + 23 CH2 CA 0 0 0 7 1 -0.115000 0.000000 + 24 HH2 HP 0 0 0 7 1 0.115000 0.000000 + 25 C C 2 1 0 8 1 0.510000 0.000000 + 26 O O 0 0 0 8 1 -0.510000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 5 6 + 5 7 + 5 25 + 7 8 + 7 9 + 7 10 + 10 11 + 10 12 + 11 16 + 11 17 + 12 13 + 12 14 + 14 15 + 14 16 + 16 19 + 17 18 + 17 21 + 19 20 + 19 23 + 21 22 + 21 23 + 23 24 + 25 26 diff --git a/src/data/charmm_s/TYR.frg b/src/data/charmm_s/TYR.frg new file mode 100644 index 0000000..2e78b97 --- /dev/null +++ b/src/data/charmm_s/TYR.frg @@ -0,0 +1,45 @@ +$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 new file mode 100644 index 0000000..3c9a582 --- /dev/null +++ b/src/data/charmm_s/TYR_C.frg @@ -0,0 +1,47 @@ +$TYR_C + 22 1 1 0 +TYR_C + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT2 0 0 0 2 1 -0.180000 0.000000 + 62HB HA 0 0 0 2 1 0.090000 0.000000 + 73HB HA 0 0 0 2 1 0.090000 0.000000 + 8 CG CA 0 0 0 3 1 0.000000 0.000000 + 9 CD1 CA 0 0 0 4 1 -0.115000 0.000000 + 10 HD1 HP 0 0 0 4 1 0.115000 0.000000 + 11 CD2 CA 0 0 0 5 1 -0.115000 0.000000 + 12 HD2 HP 0 0 0 5 1 0.115000 0.000000 + 13 CE1 CA 0 0 0 6 1 -0.115000 0.000000 + 14 HE1 HP 0 0 0 6 1 0.115000 0.000000 + 15 CE2 CA 0 0 0 7 1 -0.115000 0.000000 + 16 HE2 HP 0 0 0 7 1 0.115000 0.000000 + 17 CZ CA 0 0 0 8 1 0.110000 0.000000 + 18 OH OH1 0 0 0 8 1 -0.540000 0.000000 + 19 HH H 0 0 0 8 1 0.430000 0.000000 + 20 C CC 0 0 0 3 1 0.340000 0.000000 + 21 O OC 0 0 0 3 1 -0.670000 0.000000 + 22 OXT OC 0 0 0 3 1 -0.670000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 20 + 5 6 + 5 7 + 5 8 + 8 9 + 8 11 + 9 10 + 9 13 + 11 12 + 11 15 + 13 14 + 13 17 + 15 16 + 15 17 + 17 18 + 18 19 + 20 21 + 20 22 diff --git a/src/data/charmm_s/TYR_N.frg b/src/data/charmm_s/TYR_N.frg new file mode 100644 index 0000000..34b4482 --- /dev/null +++ b/src/data/charmm_s/TYR_N.frg @@ -0,0 +1,49 @@ +$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 new file mode 100644 index 0000000..b8e4ac3 --- /dev/null +++ b/src/data/charmm_s/VAL.frg @@ -0,0 +1,34 @@ +$VAL + 16 1 1 0 +VAL + 1 N NH1 1 1 0 1 1 -0.470000 0.000000 + 2 H H 0 0 0 1 1 0.310000 0.000000 + 3 CA CT1 0 0 0 1 1 0.070000 0.000000 + 4 HA HB 0 0 0 1 1 0.090000 0.000000 + 5 CB CT1 0 0 0 2 1 -0.090000 0.000000 + 6 HB HA 0 0 0 2 1 0.090000 0.000000 + 7 CG1 CT3 0 0 0 3 1 -0.270000 0.000000 + 82HG1 HA 0 0 0 3 1 0.090000 0.000000 + 93HG1 HA 0 0 0 3 1 0.090000 0.000000 + 104HG1 HA 0 0 0 3 1 0.090000 0.000000 + 11 CG2 CT3 0 0 0 4 1 -0.270000 0.000000 + 122HG2 HA 0 0 0 4 1 0.090000 0.000000 + 133HG2 HA 0 0 0 4 1 0.090000 0.000000 + 144HG2 HA 0 0 0 4 1 0.090000 0.000000 + 15 C C 2 1 0 5 1 0.510000 0.000000 + 16 O O 0 0 0 5 1 -0.510000 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 15 + 5 6 + 5 7 + 5 11 + 7 8 + 7 9 + 7 10 + 11 12 + 11 13 + 11 14 + 15 16 diff --git a/src/data/charmm_s/VAL_C.frg b/src/data/charmm_s/VAL_C.frg new file mode 100644 index 0000000..928fe56 --- /dev/null +++ b/src/data/charmm_s/VAL_C.frg @@ -0,0 +1,36 @@ +$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 new file mode 100644 index 0000000..e73f5d3 --- /dev/null +++ b/src/data/charmm_s/VAL_N.frg @@ -0,0 +1,38 @@ +$VAL_N + 18 1 1 0 +VAL_N + 1 N NH3 0 0 0 1 1 -0.300000 0.000000 + 22H HC 0 0 0 1 1 0.330000 0.000000 + 33H HC 0 0 0 1 1 0.330000 0.000000 + 44H HC 0 0 0 1 1 0.330000 0.000000 + 5 CA CT1 0 0 0 1 1 0.210000 0.000000 + 6 HA HB 0 0 0 1 1 0.100000 0.000000 + 7 CB CT1 0 0 0 2 1 -0.090000 0.000000 + 8 HB HA 0 0 0 2 1 0.090000 0.000000 + 9 CG1 CT3 0 0 0 3 1 -0.270000 0.000000 + 102HG1 HA 0 0 0 3 1 0.090000 0.000000 + 113HG1 HA 0 0 0 3 1 0.090000 0.000000 + 124HG1 HA 0 0 0 3 1 0.090000 0.000000 + 13 CG2 CT3 0 0 0 4 1 -0.270000 0.000000 + 142HG2 HA 0 0 0 4 1 0.090000 0.000000 + 153HG2 HA 0 0 0 4 1 0.090000 0.000000 + 164HG2 HA 0 0 0 4 1 0.090000 0.000000 + 17 C C 2 1 0 5 1 0.510000 0.000000 + 18 O O 0 0 0 5 1 -0.510000 0.000000 + 1 2 + 1 3 + 1 4 + 1 5 + 5 6 + 5 7 + 5 17 + 7 8 + 7 9 + 7 13 + 9 10 + 9 11 + 9 12 + 13 14 + 13 15 + 13 16 + 17 18 diff --git a/src/data/charmm_s/ZN2.frg b/src/data/charmm_s/ZN2.frg new file mode 100644 index 0000000..0b7245b --- /dev/null +++ b/src/data/charmm_s/ZN2.frg @@ -0,0 +1,4 @@ +$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 new file mode 100644 index 0000000..98320f4 --- /dev/null +++ b/src/data/charmm_s/charmm.par @@ -0,0 +1,1093 @@ +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 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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 new file mode 100644 index 0000000..bf61667 --- /dev/null +++ b/src/data/charmm_s/par_all27_na_lipid.par @@ -0,0 +1,1792 @@ +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 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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 +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 new file mode 100644 index 0000000..dd5e65a --- /dev/null +++ b/src/data/charmm_s/par_all27_prot_lipid.par @@ -0,0 +1,1640 @@ +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 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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 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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 -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 - 0.00000 6.27600E-01 -1 + -CE1 -CE1 - 3.14159 3.55640E+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 -CE1 - 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 -NR2 - 0.00000 2.09200E-01 4 + -FE -OM - 0.00000 0.00000E+00 4 + -NPH -CPA - 0.00000 0.00000E+00 2 + -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 +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 new file mode 100644 index 0000000..a437bb8 --- /dev/null +++ b/src/data/charmm_s/par_all27_prot_na.par @@ -0,0 +1,2554 @@ +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 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 +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 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3.14159 0.00000E+00 -3 +CN7 -CN7 -ON2 -P 0.00000 1.67360E+00 -2 +CN7 -CN7 -ON2 -P 3.14159 7.94960E+00 1 +CN8 -CN7 -ON2 -P 3.14159 1.04600E+01 1 +CN7B -CN7 -ON2 -P 3.14159 1.04600E+01 1 +CN7B -CN7B -ON2 -P 3.14159 1.04600E+01 1 +CN7 -CN7B -ON2 -P 3.14159 1.04600E+01 1 +CN8 -CN7B -ON2 -P 3.14159 1.04600E+01 1 +CN7C -CN7 -ON2 -P 3.14159 1.04600E+01 1 +CN7 -CN7 -ON5 -HN5 0.00000 2.09200E+00 -3 +CN7 -CN7 -ON5 -HN5 3.14159 1.25520E+00 -2 +CN7 -CN7 -ON5 -HN5 0.00000 6.27600E+00 1 +CN8 -CN7 -ON5 -HN5 0.00000 2.09200E+00 -3 +CN8 -CN7 -ON5 -HN5 3.14159 4.18400E+00 -2 +CN8 -CN7 -ON5 -HN5 0.00000 1.25520E+00 1 +CN7B -CN7 -ON5 -HN5 0.00000 3.34720E+00 -3 +CN7B -CN7 -ON5 -HN5 0.00000 2.09200E+00 1 +CN7C -CN7 -ON5 -HN5 0.00000 3.34720E+00 -3 +CN7C -CN7 -ON5 -HN5 0.00000 2.09200E+00 1 +HN7 -CN7 -ON5 -HN5 0.00000 0.00000E+00 3 +HN7 -CN7 -CN8B -HN8 0.00000 8.15880E-01 3 +HN7 -CN7 -CN7 -CN8B 0.00000 8.15880E-01 3 +CN8 -CN7B -ON6 -CN7 3.14159 2.51040E+00 6 +CN8 -CN7 -CN7 -ON6 0.00000 0.00000E+00 3 +CN7B -CN7B -ON6B -CN7 0.00000 0.00000E+00 6 +CN7B -CN7 -CN7 -ON6B 0.00000 0.00000E+00 3 +CN7C -CN7B -ON6 -CN7 3.14159 2.51040E+00 6 +CN7C -CN7 -CN7 -ON6 0.00000 0.00000E+00 3 +CN7 -CN8 -CN7B -ON6 0.00000 2.51040E+00 6 +CN7 -CN7B -CN7B -ON6B 0.00000 1.67360E+00 6 +CN8 -CN7B -CN7B -ON6B 0.00000 1.67360E+00 6 +CN7 -CN7C -CN7B -ON6 0.00000 2.51040E+00 6 +CN7B -CN8 -CN7 -CN7 0.00000 1.67360E+00 6 +CN7B -CN7B -CN7 -CN7 0.00000 0.00000E+00 6 +CN7B -CN7B -CN8 -CN7 0.00000 0.00000E+00 6 +CN7B -CN7C -CN7 -CN7 0.00000 1.67360E+00 6 +CN7 -CN7 -ON6 -CN7B 3.14159 2.51040E+00 6 +CN7 -CN7 -ON6B -CN7B 3.14159 0.00000E+00 6 +HN7 -CN7 -CN7 -CN8 0.00000 0.00000E+00 3 +HN7 -CN7 -CN7 -CN7C 0.00000 0.00000E+00 3 +HN7 -CN7 -CN8 -CN7B 0.00000 8.15880E-01 3 +HN7 -CN7B -CN8 -CN7 0.00000 8.15880E-01 3 +HN7 -CN7 -CN7 -ON6 3.14159 8.15880E-01 3 +HN8 -CN8 -CN7B -ON6 0.00000 8.15880E-01 3 +HN7 -CN7 -CN7 -HN7 0.00000 8.15880E-01 3 +HN7 -CN7B -CN8 -HN8 0.00000 8.15880E-01 3 +HN7 -CN7 -CN8 -HN8 0.00000 8.15880E-01 3 +HN8 -CN8 -CN7 -CN7 0.00000 8.15880E-01 3 +HN7 -CN7 -ON6 -CN7B 0.00000 8.15880E-01 3 +HN7 -CN7B -ON6 -CN7 0.00000 0.00000E+00 3 +HN7 -CN7 -CN7 -ON6B 3.14159 8.15880E-01 3 +HN9 -CN9 -CN7 -ON6B 3.14159 8.15880E-01 3 +HN8 -CN8 -CN7B -ON6B 0.00000 8.15880E-01 3 +HN7 -CN7B -ON6B -CN7 0.00000 0.00000E+00 3 +HN7 -CN7 -ON6B -CN7B 0.00000 8.15880E-01 3 +HN7 -CN7 -CN7B -CN7B 0.00000 8.15880E-01 3 +HN8 -CN8 -CN7B -CN7B 0.00000 8.15880E-01 3 +HN7 -CN7B -CN7B -CN7 0.00000 8.15880E-01 3 +HN7 -CN7B -CN7B -CN8 0.00000 8.15880E-01 3 +HN7 -CN7B -CN7B -ON6B 0.00000 8.15880E-01 3 +HN7 -CN7 -CN7C -CN7B 0.00000 8.15880E-01 3 +HN7 -CN7B -CN7C -CN7 0.00000 8.15880E-01 3 +HN7 -CN7C -CN7B -ON6 0.00000 8.15880E-01 3 +HN7 -CN7B -CN7C -HN7 0.00000 8.15880E-01 3 +HN7 -CN7 -CN7C -HN7 0.00000 8.15880E-01 3 +HN7 -CN7C -CN7 -CN7 0.00000 8.15880E-01 3 +NN2 -CN7B -CN7B -ON5 0.00000 0.00000E+00 3 +NN2B -CN7B -CN7B -ON5 0.00000 0.00000E+00 3 +ON5 -CN7B -CN7B -HN7 0.00000 0.00000E+00 3 +HN7 -CN7B -CN7B -HN7 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 +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 +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 +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 new file mode 100644 index 0000000..3a22058 --- /dev/null +++ b/src/data/charmm_s/par_all32_lipid.par @@ -0,0 +1,388 @@ +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 new file mode 100644 index 0000000..60fabed --- /dev/null +++ b/src/data/charmm_s/par_all35_ethers.par @@ -0,0 +1,232 @@ +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 +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 0.00000 2.08485E+00 -2 +CC32 -CC32 -CC32 -CC32 0.00000-2.50387E+00 -3 +CC32 -CC32 -CC32 -CC32 0.00000 1.74665E+00 -4 +CC32 -CC32 -CC32 -CC32 0.00000-1.03885E+00 5 +OC30 -CC32 -CC32 -CC32 0.00000-8.04374E-01 -1 +OC30 -CC32 -CC32 -CC32 0.00000-4.18400E+00 -2 +OC30 -CC32 -CC32 -CC32 0.00000 2.48768E+00 -3 +OC30 -CC32 -CC32 -CC32 0.00000-3.28946E-01 4 +HCA3 -CC33 -CC33 -HCA3 0.00000 6.38060E-01 3 +CC32 -OC30 -CC32 -CC32 0.00000-2.20505E+00 -1 +CC32 -OC30 -CC32 -CC32 0.00000 2.85755E+00 -2 +CC32 -OC30 -CC32 -CC32 0.00000-8.77678E-01 -3 +CC32 -OC30 -CC32 -CC32 0.00000 6.29148E-01 4 +CC32 -OC30 -CC32 -HCA2 0.00000 1.18826E+00 3 +HCA2 -CC32 -CC32 -OC30 0.00000 7.94960E-01 3 +OC30 -CC32 -CC33 -HCA3 0.00000 6.69440E-01 3 +HCA2 -CC32 -OC30 -CC32 0.00000 1.18826E+00 3 +HCA3 -CC33 -OC30 -CC32 0.00000 1.18826E+00 3 +HCA2 -CC32 -OC30 -CC33 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 new file mode 100644 index 0000000..a2d110e --- /dev/null +++ b/src/data/charmm_x/GLU_C.frg @@ -0,0 +1,38 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$GLU_C + 16 1 1 0 +GLU_C + 1 N NH1 1 1 0 1 1 -0.179830 0.000000 + 2 H H 0 0 0 1 1 0.081563 0.000000 + 3 CA CT1 0 0 0 1 1 0.074962 0.000000 + 4 HA HB 0 0 0 1 1 0.041965 0.000000 + 5 CB CT2 0 0 0 1 1 0.026653 0.000000 + 62HB HA 0 0 0 1 1 -0.053970 0.000000 + 73HB HA 0 0 0 1 1 0.046859 0.000000 + 8 CG CT2 0 0 0 1 1 0.023370 0.000000 + 92HG HA 0 0 0 1 1 -0.035379 0.000000 + 103HG HA 0 0 0 1 1 -0.056946 0.000000 + 11 CD CC 0 1 0 1 1 0.095388 0.000000 + 12 OE1 OC 0 0 0 1 1 -0.526577 0.000000 + 13 OE2 OC 0 0 0 1 1 -0.515265 0.000000 + 14 C CC 0 1 0 1 1 0.036838 0.000000 + 15 O OC 0 0 0 1 1 -0.534769 0.000000 + 16 OXT OC 0 0 0 1 1 -0.524861 0.000000 + 1 2 + 1 3 + 3 4 + 3 5 + 3 14 + 5 6 + 5 7 + 5 8 + 8 9 + 8 10 + 8 11 + 11 12 + 11 13 + 14 15 + 14 16 diff --git a/src/data/charmm_x/MET_N.frg b/src/data/charmm_x/MET_N.frg new file mode 100644 index 0000000..8235f8d --- /dev/null +++ b/src/data/charmm_x/MET_N.frg @@ -0,0 +1,44 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$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 new file mode 100644 index 0000000..eded624 --- /dev/null +++ b/src/data/charmm_x/Na.frg @@ -0,0 +1,8 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$Na + 1 1 1 0 +Na + 1Na Na 0 0 0 1 1 1.000000 0.000000 diff --git a/src/data/charmm_x/Na_M.frg b/src/data/charmm_x/Na_M.frg new file mode 100644 index 0000000..ff5b796 --- /dev/null +++ b/src/data/charmm_x/Na_M.frg @@ -0,0 +1,8 @@ +# This is an automatically generated fragment file +# Atom types and connectivity were derived from coordinates +# Atomic partial charges are crude guestimations +# +$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 new file mode 100644 index 0000000..ae37e49 --- /dev/null +++ b/src/data/charmm_x/spce.sgm @@ -0,0 +1,17 @@ +# +$spce + 4.600000 + 3 3 0 0 0 0 1 1 + 5.220000 + 1 OW 1 1 0 1 1 + OWS -0.847600 0.000000 + 22HW 0 0 0 1 1 + HWS 0.423800 0.000000 + 33HW 0 0 0 1 1 + HWS 0.423800 0.000000 + 1 1 2 1 1 + 0.100000 0.10000E+07 + 2 1 3 1 1 + 0.100000 0.10000E+07 + 3 2 3 1 1 + 0.163333 0.10000E+07 diff --git a/src/data/charmm_x/spce_M.sgm b/src/data/charmm_x/spce_M.sgm new file mode 100644 index 0000000..ae37e49 --- /dev/null +++ b/src/data/charmm_x/spce_M.sgm @@ -0,0 +1,17 @@ +# +$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 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+ 3 11 16 2473 + 4 13 15 2564 + 4 13 16 2649 + 4 14 15 2766 + 4 14 16 2855 diff --git a/src/ddscf/comp4_ext.c b/src/ddscf/comp4_ext.c new file mode 100644 index 0000000..b97284e --- /dev/null +++ b/src/ddscf/comp4_ext.c @@ -0,0 +1,32 @@ +#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 new file mode 100644 index 0000000..fa0021c --- /dev/null +++ b/src/ddscf/fock_2e_file.c @@ -0,0 +1,142 @@ +#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/gradients/Makefile b/src/gradients/Makefile new file mode 100644 index 0000000..2fe9d8e --- /dev/null +++ b/src/gradients/Makefile @@ -0,0 +1,43 @@ + +# 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 new file mode 100644 index 0000000..10cde0f --- /dev/null +++ b/src/gradients/ga_reorder.c @@ -0,0 +1,168 @@ +#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 new file mode 100644 index 0000000..7ca8436 --- /dev/null +++ b/src/gradients/grad1.c @@ -0,0 +1,218 @@ +#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 new file mode 100644 index 0000000..e69de29 diff --git a/src/gradients/grad_dens.c b/src/gradients/grad_dens.c new file mode 100644 index 0000000..e69de29 diff --git a/src/gradients/grad_force.c b/src/gradients/grad_force.c new file mode 100644 index 0000000..e69de29 diff --git a/src/gradients/grad_getdens.c b/src/gradients/grad_getdens.c new file mode 100644 index 0000000..e69de29 diff --git a/src/gradients/grad_inp.c b/src/gradients/grad_inp.c new file mode 100644 index 0000000..e69de29 diff --git a/src/gradients/grad_store.c b/src/gradients/grad_store.c new file mode 100644 index 0000000..e69de29 diff --git a/src/gradients/gradients.c b/src/gradients/gradients.c new file mode 100644 index 0000000..bbee526 --- /dev/null +++ b/src/gradients/gradients.c @@ -0,0 +1,128 @@ +#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 new file mode 100644 index 0000000..620f492 --- /dev/null +++ b/src/gradients/scf_gradient.c @@ -0,0 +1,35 @@ +#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/nwchem.c b/src/nwchem.c new file mode 100644 index 0000000..26409c1 --- /dev/null +++ b/src/nwchem.c @@ -0,0 +1,550 @@ +#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/nwchem.cpp b/src/nwchem.cpp deleted file mode 100644 index 620af57..0000000 --- a/src/nwchem.cpp +++ /dev/null @@ -1,403 +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(){ - 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; -} diff --git a/src/rtdb/Makefile b/src/rtdb/Makefile new file mode 100644 index 0000000..64a2a4b --- /dev/null +++ b/src/rtdb/Makefile @@ -0,0 +1,39 @@ + +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 $(TEST_LIBS) \ No newline at end of file diff --git a/src/rtdb/context.c b/src/rtdb/context.c new file mode 100644 index 0000000..157b5d9 --- /dev/null +++ b/src/rtdb/context.c @@ -0,0 +1,210 @@ +/*$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 new file mode 100644 index 0000000..1dc297e --- /dev/null +++ b/src/rtdb/context.h @@ -0,0 +1,14 @@ +/*$Id$*/ +int context_set(const char *); +char *context_get(void); +int context_rtdb_store(int); +int context_rtdb_load(int); +int context_push(const char *); +int context_pop(const char *); +int context_rtdb_match(int, const char *, int, char *); +int context_prefix(const char *, char *, int); + + +#if defined(CRAY) || defined(WIN32) +#include "rtdb.cray.h" +#endif \ No newline at end of file diff --git a/src/rtdb/davetest.c b/src/rtdb/davetest.c new file mode 100644 index 0000000..7d83412 --- /dev/null +++ b/src/rtdb/davetest.c @@ -0,0 +1,15 @@ + + +int main(int argc, char *argv[]) { + + char name[128]; + int rtdb; + int crap; + + strncpy(name, "h2o.db", 12); + + pbeinf(); + + + return 0; +} \ No newline at end of file diff --git a/src/rtdb/rtdb.cray.h b/src/rtdb/rtdb.cray.h new file mode 100644 index 0000000..9a211e9 --- /dev/null +++ b/src/rtdb/rtdb.cray.h @@ -0,0 +1,26 @@ + +/*$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 c50f473..069b115 100644 --- a/src/rtdb/rtdb.h +++ b/src/rtdb/rtdb.h @@ -1,105 +1,183 @@ -// -// Header file for intial FORTRAN interface to RTDB -// (see the C header file rtdb.h for more detail) -// -// All functions return .TRUE. on success, .FALSE. on failure -// -// All functions are also mirrored by routines rtdb_* -> rtdb_par_* -// in which process 0 performs the operation and all other processes -// are broadcast the result of a read and discard writes. -// -// rtdb_max_key ... an integer parameter that defines the maximum -// length of a character string key -// -// rtdb_max_file ... an integer parameter that defines the maximum -// length of a file name -// -// -// logical function rtdb_parallel(mode) -// logical mode [input] -// -// -// logical function rtdb_open(filename, mode, handle) -// character *(*) filename [input] -// character *(*) mode [input] -// integer handle [output] -// -// logical function rtdb_clone(handle, suffix) -// integer handle [input] -// character*(*) suffix [input] -// -// logical function rtdb_close(handle, mode) -// integer handle [input] -// character*(*) mode [input] -// -// logical function rtdb_put(handle, name, ma_type, nelem, array) -// integer handle [input] -// character *(*) name [input] -// integer ma_type [input] -// integer nelem [input] -// array(nelem) [input] -// -// logical function rtdb_get_info(handle, name, ma_type, nelem, date) -// integer handle [input] -// character *(*) name [input] -// integer ma_type [output] -// integer nelem [output] -// character*26 date [output] -// -// logical function rtdb_get(handle, name, ma_type, nelem, array) -// integer handle [input] -// character *(*) name [input] -// integer ma_type [input] -// integer nelem [input] -// array(nelem) [output] -// -// logical function rtdb_ma_get(handle, name, ma_type, nelem, ma_handle) -// integer handle [input] -// character *(*) name [input] -// integer ma_type [output] -// integer nelem [output] -// integer ma_handle [output] -// -// logical function rtdb_cput(handle, name, nelem, buf) -// integer handle [input] -// character *(*) name [input] -// character *(*) buf [input] -// -// logical function rtdb_cget(handle, name, nelem, buf) -// integer handle [input] -// character *(*) name [input] -// character *(*) buf [output] -// -// logical function rtdb_print(handle, print_values) -// integer handle [input] -// logical print_values [input] -// -// logical function rtdb_first(handle, name) -// integer handle [input] -// character *(*) name [output] -// -// logical function rtdb_next(handle, name) -// integer handle [input] -// character *(*) name [output] -// -// logical function rtdb_delete(handle, name) -// integer handle [input] -// character *(*) name [input] -// -bool rtdb_open, rtdb_close, rtdb_put, rtdb_get, rtdb_ma_get, - rtdb_cput, rtdb_cget, rtdb_print, rtdb_get_info, - rtdb_first, rtdb_next, rtdb_delete, rtdb_parallel, - rtdb_clone,rtdb_getfname,rtdb_cget_size; -//$Id$ -extern rtdb_open, rtdb_close, rtdb_put, rtdb_get, rtdb_ma_get, - rtdb_cput, rtdb_cget, rtdb_print, rtdb_get_info, - rtdb_first, rtdb_next, rtdb_delete, rtdb_parallel, - rtdb_clone,rtdb_getfname,rtdb_cget_size; -// -// Check these values against rtdb_f2c.c -// -const int rtdb_max_key=255; -const int rtdb_max_file=255; -// -const bool rtdb_seq_mode = false; -const bool rtdb_par_mode = true; +#ifndef _RTDB_H +#define _RTDB_H + +/* + 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 + mode = 'new' Open only if it does not exist already + 'old', Open only if it does exist already + 'unknown' Create new or open existing (preserving contents) + 'empty' Create new or open existing (deleting contents) + 'scratch' Create new or open existing (deleting contents) + and automatically delete upon closing. Also, items + cached in memory are not written to disk. + + handle = returns handle by which all future references to the + data base are made + + + + 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 + + handle = handle to RTDB + mode = 'keep' Preserve the data base file to enable restart + 'delete' Delete the data base file freeing all resources + + mode is overridden by opening the data base with + mode='scratch' in which instance it is always deleted + upon closing + + + int rtdb_get_info(const int handle, const char *name, int *ma_type, + int *nelem, char date[26]) + + Get info about an entry from the data base + + handle = handle to RTDB + name = entry name (null terminated character string) + ma_type = returns MA type of the entry + nelem = returns no. of elements of the given type + date = returns date of insertion (null terminated character string) + + + int rtdb_put(const int handle, const char *name, const int ma_type, + const int nelem, const void *array) + + Insert an entry into the data base replacing previous entry + + handle = handle to RTDB + name = entry name (null terminated character string) + ma_type = MA type of the entry + nelem = no. of elements of the given type + array = data to be inserted + + + int rtdb_get(const int handle, const char *name, const int ma_type, + const int nelem, void *array) + + Get an entry from the data base + + handle = handle to RTDB + name = entry name (null terminated character string) + ma_type = MA type of the entry which must match entry type + 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) + + Get an entry from the data base returning an MA handle + + handle = handle to RTDB + name = entry name (null terminated character string) + ma_type = returns MA type of the entry + 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. + The order is effectively random. + + handle = handle to RTDB + namelen = size of user provided buffer name + name = name of entry is returned in this buffer + + + int rtdb_next(const int handle, const int namelen, char *name) + + Return the name of the next (user inserted) entry in the data base. + The order is effectively random. + + handle = handle to RTDB + namelen = size of user provided buffer name + name = name of entry is returned in this buffer + + + int rtdb_print(const int handle, const int print_values) + + Print the contents of the data base to stdout + + handle = handle to RTDB + print_values = boolean flag ... if true values as well as + keys are printed out. + + + int rtdb_delete(const int handle, const char *name) + + Delete the entry from the database. + Return + 1 if key was present and successfully deleted + + 0 if key was not present, or if an error occured + + handle = handle to RTDB + name = name of entry to delete + +*/ + +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); + +/* + Following are 'sequential' versions of the above + for internal use only +*/ + +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 *); + +#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 diff --git a/src/rtdb/testgr.c b/src/rtdb/testgr.c new file mode 100644 index 0000000..58f1b4b --- /dev/null +++ b/src/rtdb/testgr.c @@ -0,0 +1,32 @@ +#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 index bba8979..31e1e14 100644 --- a/src/tce/oce.py +++ b/src/tce/oce.py @@ -27,9 +27,9 @@ 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 arithmatic expression such as (1.0/4.0), + # (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) + # (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 "{}". @@ -71,8 +71,7 @@ def stringtooperatorsequence(expression): elif (index[0] == "g"): newsequence.append(Operator("general",dagger,int(index[1:]))) else: - print("Syntax error: an operator not recognized") - stop + raise SyntaxError(" an operator not recognized") operatorlist = operatorlist + newsequence newsequences.append(newsequence) @@ -156,8 +155,7 @@ def stringtooperatorsequence(expression): summation.indexes.append(indexinthelist) break else: - print("syntax error") - stop + raise SyntaxError(" ") # get amplitudes remainder = string.split(remainder,")") @@ -221,8 +219,7 @@ def stringtooperatorsequence(expression): newamplitude.indexes.append(indexinthelist) break else: - print("syntax error") - stop + raise SyntaxError(" ") amplitudes.append(newamplitude) newoperatorsequence = OperatorSequence(numericalfactor,summation,amplitudes,newsequences) @@ -231,8 +228,7 @@ def stringtooperatorsequence(expression): def combinepermutations(one,two): """Connects two permutations of indexes""" if (len(one) != len(two)): - print("Internal error") - stop + raise SyntaxError(" ") three = [] for n in range(len(one)/2): three.append(one[n]) @@ -749,7 +745,7 @@ class Factor: raise RuntimeError("unrealistic factor") fraction = abs(int(1.0/coefficient)) if (1.0/float(fraction) != abs(coefficient)): - print(" !!! WARNING !!! inaccurate arithmatic") + print(" !!! WARNING !!! inaccurate arithmetic") if (fraction == 1): frac = "" else: @@ -1732,7 +1728,7 @@ class ListOperatorSequences: print("") for line in self.show(): print(line) - return "" + return"" def show(self): """Returns a human-friendly string of the content""" @@ -1813,7 +1809,7 @@ class ListOperatorSequences: # pick up a pair of operator sequences for nsequencea in range(len(self.list)): # if (verbose): -# print('processing ',nsequencea,' / ',range(len(self.list))) +# print 'processing ',nsequencea,' / ',range(len(self.list)) sequencea = self.list[nsequencea] for nsequenceb in range(len(self.list)): sequenceb = self.list[nsequenceb] @@ -1907,7 +1903,7 @@ class ListOperatorSequences: print(" ! Warning! a cyclic contraction is found") # self.simplifythree(verbose) self.simplifytwo(verbose) - # the followings do not seem to affect the result, yet it costs enormous memory & time + # 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 diff --git a/src/tce/splitfiles.py b/src/tce/splitfiles.py index 75613a3..66ebdb8 100644 --- a/src/tce/splitfiles.py +++ b/src/tce/splitfiles.py @@ -1,32 +1,31 @@ -#!/usr/bin/env python3 # Usage: python splitfiles.py < inputfile.F # (c) All rights reserved by Battelle & Pacific Northwest Nat'l Lab (2002) # $Id$ -import string -import copy import sys source = sys.stdin.readlines() if (not source): - print("Usage: python splitfiles.py < inputfile.F") + print("Usage: python splitfiles.py < inputfile.F") nfiles = 0 +filename = " " +filecontent = " " for line in source: - if (string.find(line,"SUBROUTINE") != -1): + if (line.find("SUBROUTINE") != -1): if (nfiles): - file = open(filename+".F","w") + file = open(filename+".F", "w") for newline in filecontent: file.write(newline) - filename = string.split(line[string.find(line,"SUBROUTINE")+11:],"(")[0] + 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") +file = open(filename+".F", "w") for newline in filecontent: file.write(newline) -print("Number of files generated:",nfiles) +print("Number of files generated:", nfiles) diff --git a/src/util/errquit.h b/src/util/errquit.h index 9c86292..53cc291 100644 --- a/src/util/errquit.h +++ b/src/util/errquit.h @@ -1,6 +1,8 @@ +#ifndef _ERRQUIT_H +#define _ERRQUIT_H // UERR - Not yet assigned to a category // UNKNOWN_ERR - Not yet assigned to a category -// MEM_ERROR - Generic Memory error +// 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 @@ -31,3 +33,5 @@ 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 new file mode 100644 index 0000000..400ff13 --- /dev/null +++ b/src/util/global.h @@ -0,0 +1,11 @@ +#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/printlevels.h b/src/util/printlevels.h new file mode 100644 index 0000000..022270a --- /dev/null +++ b/src/util/printlevels.h @@ -0,0 +1,12 @@ +#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 new file mode 100644 index 0000000..5c948b4 --- /dev/null +++ b/src/util/stdio.h @@ -0,0 +1,56 @@ +#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 new file mode 100644 index 0000000..a7792aa --- /dev/null +++ b/src/util/util.h @@ -0,0 +1,11 @@ +#ifndef _UTIL_H +#define _UTIL_H + + #include + #include "printlevels.h" + #include "util_maxlength.h" + + 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