comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 22:25:48 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

Update *.frg files to newer format

Browse source
This commit is contained in:
Kurt Glaesmann 2009-06-24 16:59:12 +00:00
parent 8e4f84448f
commit 693ce5adfb
81 changed files with 206 additions and 86 deletions
Download patch file Download diff file Expand all files Collapse all files

40
src/data/amber_s/HSE.frg Normal file
View file

@ -0,0 +1,40 @@
# This is an automatically generated fragment file
# Atom types and connectivity were derived from coordinates
# Atomic partial charges are crude estimates
$HSE
17 1 1 0
HSE
1 N N 1 1 0 1 1 -0.340000 0.000000
2 HN H 0 0 0 1 1 0.270000 0.000000
3 CA CT 0 0 0 1 1 0.020000 0.000000
4 HA H1 0 0 0 1 1 0.050000 0.000000
5 NE2 NA 0 5 0 1 1 -0.410000 0.000000
6 HE2 H 0 0 0 1 1 0.270000 0.000000
7 CD2 CW 0 5 0 1 1 0.020000 0.000000
8 HD2 H4 0 0 0 1 1 0.050000 0.000000
9 ND1 NB 0 5 0 1 1 -0.140000 0.000000
10 CG CC 0 5 0 1 1 0.070000 0.000000
11 CE1 CR 0 5 0 1 1 0.090000 0.000000
12 HE1 H5 0 0 0 1 1 0.050000 0.000000
13 CB CT 0 0 0 1 1 -0.100000 0.000000
14 HB1 HC 0 0 0 1 1 0.050000 0.000000
15 HB2 HC 0 0 0 1 1 0.050000 0.000000
16 C C 4 1 0 1 1 0.570000 0.000000
17 O O 0 0 0 1 1 -0.570000 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

3
src/data/charmm_s/ALA.frg
View file

@ -1,5 +1,6 @@
$ALA
10
10 1 1 0
ALA
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/ALA_C.frg
View file

@ -1,5 +1,6 @@
$ALA_C
11
11 1 1 0
ALA_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/ALA_N.frg
View file

@ -1,5 +1,6 @@
$ALA_N
12
12 1 1 0
ALA_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/ARG.frg
View file

@ -1,5 +1,6 @@
$ARG
24
24 1 1 0
ARG
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/ARG_C.frg
View file

@ -1,5 +1,6 @@
$ARG_C
25
25 1 1 0
ARG_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/ARG_N.frg
View file

@ -1,5 +1,6 @@
$ARG_N
26
26 1 1 0
ARG_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/ASN.frg
View file

@ -1,5 +1,6 @@
$ASN
14
14 1 1 0
ASN
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/ASN_C.frg
View file

@ -1,5 +1,6 @@
$ASN_C
15
15 1 1 0
ASN_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/ASN_N.frg
View file

@ -1,5 +1,6 @@
$ASN_N
16
16 1 1 0
ASN_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/ASP.frg
View file

@ -1,5 +1,6 @@
$ASP
12
12 1 1 0
ASP
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/ASP_C.frg
View file

@ -1,5 +1,6 @@
$ASP_C
13
13 1 1 0
ASP_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/ASP_N.frg
View file

@ -1,5 +1,6 @@
$ASP_N
14
14 1 1 0
ASP_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/CO.frg
View file

@ -1,4 +1,5 @@
$CO
2
2 1 1 0
CO
1 C CM 0 0 1 1 0.020000 0.000000
2 O OM 0 0 1 1 -0.020000 0.000000

5
src/data/charmm_s/CYS.frg
View file

@ -1,5 +1,6 @@
$CYSH
11
$CYS
11 1 1 0
CYS
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/CYS_C.frg
View file

@ -1,5 +1,6 @@
$CYSH_C
12
12 1 1 0
CYSH_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/CYS_N.frg
View file

@ -1,5 +1,6 @@
$CYSH_N
13
13 1 1 0
CYSH_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

7
src/data/charmm_s/CYX.frg
View file

@ -1,5 +1,6 @@
$CYS
10
$CYX
10 1 1 0
CYX
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
@ -7,7 +8,7 @@ $CYS
5 CB CT2 0 0 2 1 -0.100000 0.000000
62HB HA 0 0 2 1 0.090000 0.000000
73HB HA 0 0 2 1 0.090000 0.000000
8 SG S 3 0 2 1 -0.080000 0.000000
8 SG SM 3 0 2 1 -0.080000 0.000000
9 C C 2 1 3 1 0.510000 0.000000
10 O O 0 0 3 1 -0.510000 0.000000
1 2

3
src/data/charmm_s/CYX_C.frg
View file

@ -1,5 +1,6 @@
$CYS_C
11
11 1 1 0
CYS_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/CYX_N.frg
View file

@ -1,5 +1,6 @@
$CYS_N
12
12 1 1 0
CYS_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/DUM.frg
View file

@ -1,3 +1,4 @@
$DUM
1
1 1 1 0
DUM
1 DUM DUM 0 0 1 1 0.000000 0.000000

3
src/data/charmm_s/GLN.frg
View file

@ -1,5 +1,6 @@
$GLN
17
17 1 1 0
GLN
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/GLN_C.frg
View file

@ -1,5 +1,6 @@
$GLN_C
19
19 1 1 0
GLN_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/GLN_N.frg
View file

@ -1,5 +1,6 @@
$GLN_N
19
19 1 1 0
GLN_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/GLU.frg
View file

@ -1,5 +1,6 @@
$GLU
15
15 1 1 0
GLU
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/GLU_C.frg
View file

@ -1,5 +1,6 @@
$GLU_C
16
16 1 1 0
GLU_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/GLU_N.frg
View file

@ -1,5 +1,6 @@
$GLU_N
17
17 1 1 0
GLU_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/GLY.frg
View file

@ -1,5 +1,6 @@
$GLY
7
7 1 1 0
GLY
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT2 0 0 1 1 -0.020000 0.000000

3
src/data/charmm_s/GLY_C.frg
View file

@ -1,5 +1,6 @@
$GLY_C
8
8 1 1 0
GLY_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT2 0 0 1 1 -0.020000 0.000000

3
src/data/charmm_s/GLY_N.frg
View file

@ -1,5 +1,6 @@
$GLY_N
9
9 1 1 0
GLY_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/HEME.frg
View file

@ -1,5 +1,6 @@
$HEME
73
73 1 1 0
HEME
1FE FE 0 0 1 1 0.240000 0.000000
2 NA NPH 0 1 1 1 -0.180000 0.000000
3 NB NPH 0 1 1 1 -0.180000 0.000000

3
src/data/charmm_s/HSD.frg
View file

@ -1,5 +1,6 @@
$HSD
17
17 1 1 0
HSD
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/HSD_C.frg
View file

@ -1,5 +1,6 @@
$HSD_C
18
18 1 1 0
HSD_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/HSD_N.frg
View file

@ -1,5 +1,6 @@
$HSD_N
19
19 1 1 0
HSD_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/HSE.frg
View file

@ -1,5 +1,6 @@
$HSE
17
17 1 1 0
HSE
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/HSE_C.frg
View file

@ -1,5 +1,6 @@
$HSE_C
18
18 1 1 0
HSE_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/HSE_N.frg
View file

@ -1,5 +1,6 @@
$HSE_N
19
19 1 1 0
HSE_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/HSP.frg
View file

@ -1,5 +1,6 @@
$HSP
18
18 1 1 0
HSP
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/HSP_C.frg
View file

@ -1,5 +1,6 @@
$HSP_C
19
19 1 1 0
HSP_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/HSP_N.frg
View file

@ -1,5 +1,6 @@
$HSP_N
20
20 1 1 0
HSP_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/ILE.frg
View file

@ -1,5 +1,6 @@
$ILE
19
19 1 1 0
ILE
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/ILE_C.frg
View file

@ -1,5 +1,6 @@
$ILE_C
20
20 1 1 0
ILE_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/ILE_N.frg
View file

@ -1,5 +1,6 @@
$ILE_N
21
21 1 1 0
ILE_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/LEU.frg
View file

@ -1,5 +1,6 @@
$LEU
19
19 1 1 0
LEU
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/LEU_C.frg
View file

@ -1,5 +1,6 @@
$LEU_C
20
20 1 1 0
LEU_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/LEU_N.frg
View file

@ -1,5 +1,6 @@
$LEU_N
21
21 1 1 0
LEU_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/LYS.frg
View file

@ -1,5 +1,6 @@
$LYS
22
22 1 1 0
LYS
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/LYS_C.frg
View file

@ -1,5 +1,6 @@
$LYS_C
23
23 1 1 0
LYS_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/LYS_N.frg
View file

@ -1,5 +1,6 @@
$LYS_N
24
24 1 1 0
LYS_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/MET.frg
View file

@ -1,5 +1,6 @@
$MET
17
17 1 1 0
MET
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/MET_C.frg
View file

@ -1,5 +1,6 @@
$MET_C
18
18 1 1 0
MET_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/MET_N.frg
View file

@ -1,5 +1,6 @@
$MET_N
19
19 1 1 0
MET_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/O2.frg
View file

@ -1,5 +1,6 @@
$O2
2
2 1 1 0
O2
1 O1 OM 0 0 1 1 0.020000 0.000000
2 O2 OM 0 0 1 1 -0.020000 0.000000
1 2

3
src/data/charmm_s/PHE.frg
View file

@ -1,5 +1,6 @@
$PHE
20
20 1 1 0
PHE
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/PHE_C.frg
View file

@ -1,5 +1,6 @@
$PHE_C
21
21 1 1 0
PHE_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/PHE_N.frg
View file

@ -1,5 +1,6 @@
$PHE_N
22
22 1 1 0
PHE_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/PRO.frg
View file

@ -1,5 +1,6 @@
$PRO
14
14 1 1 0
PRO
1 N N 1 1 1 1 -0.290000 0.000000
2 CA CP1 0 0 1 1 0.020000 0.000000
3 HA HB 0 0 1 1 0.090000 0.000000

3
src/data/charmm_s/PRO_C.frg
View file

@ -1,5 +1,6 @@
$PRO_C
15
15 1 1 0
PRO_C
1 N N 1 1 1 1 -0.290000 0.000000
2 CA CP1 0 0 1 1 0.020000 0.000000
3 HA HB 0 0 1 1 0.090000 0.000000

3
src/data/charmm_s/PRO_N.frg
View file

@ -1,5 +1,6 @@
$PRO_N
16
16 1 1 0
PRO_N
1 N N 0 0 1 1 -0.070000 0.000000
22HN HC 0 0 1 1 0.240000 0.000000
33HN HC 0 0 1 1 0.240000 0.000000

3
src/data/charmm_s/SER.frg
View file

@ -1,5 +1,6 @@
$SER
11
11 1 1 0
SER
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

5
src/data/charmm_s/SER_C.frg
View file

@ -1,5 +1,6 @@
$SER_C
12
12 1 1 0
SER_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000
@ -22,4 +23,4 @@ $SER_C
5 8
8 9
10 11
10 12
10 12

3
src/data/charmm_s/SER_N.frg
View file

@ -1,5 +1,6 @@
$SER_N
13
13 1 1 0
SER_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/THR.frg
View file

@ -1,5 +1,6 @@
$THR
14
14 1 1 0
THR
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/THR_C.frg
View file

@ -1,5 +1,6 @@
$THR_C
15
15 1 1 0
THR_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/THR_N.frg
View file

@ -1,5 +1,6 @@
$THR_N
16
16 1 1 0
THR_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/TIP3.frg
View file

@ -1,5 +1,6 @@
$TIP3
3
3 1 1 0
TIP3
1 OH2 OT 0 0 1 1 -0.830000 0.000000
2 H1 HT 0 0 1 1 0.410000 0.000000
3 H2 HT 0 0 1 1 0.410000 0.000000

3
src/data/charmm_s/TP3M.frg
View file

@ -1,5 +1,6 @@
$TP3M
3
3 1 1 0
TP3M
1 OH2 OT 0 0 1 1 -0.830000 0.000000
2 H1 HT 0 0 1 1 0.410000 0.000000
3 H2 HT 0 0 1 1 0.410000 0.000000

3
src/data/charmm_s/TRP.frg
View file

@ -1,5 +1,6 @@
$TRP
24
24 1 1 0
TRP
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/TRP_C.frg
View file

@ -1,5 +1,6 @@
$TRP_C
25
25 1 1 0
TRP_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/TRP_N.frg
View file

@ -1,5 +1,6 @@
$TRP_N
26
26 1 1 0
TRP_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/TYR.frg
View file

@ -1,5 +1,6 @@
$TYR
21
21 1 1 0
TYR
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/TYR_C.frg
View file

@ -1,5 +1,6 @@
$TYR_C
22
22 1 1 0
TYR_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/TYR_N.frg
View file

@ -1,5 +1,6 @@
$TYR_N
23
23 1 1 0
TYR_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/VAL.frg
View file

@ -1,5 +1,6 @@
$VAL
16
16 1 1 0
VAL
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

3
src/data/charmm_s/VAL_C.frg
View file

@ -1,5 +1,6 @@
$VAL_C
17
17 1 1 0
VAL_C
1 N NH1 1 1 1 1 -0.470000 0.000000
2 H H 0 0 1 1 0.310000 0.000000
3 CA CT1 0 0 1 1 0.070000 0.000000

5
src/data/charmm_s/VAL_N.frg
View file

@ -1,5 +1,6 @@
$VAL
18
$VAL_N
18 1 1 0
VAL_N
1 N NH3 0 0 1 1 -0.300000 0.000000
22H HC 0 0 1 1 0.330000 0.000000
33H HC 0 0 1 1 0.330000 0.000000

3
src/data/charmm_s/ZN2.frg
View file

@ -1,3 +1,4 @@
$ZN2
1
1 1 1 0
ZN2
1 ZN ZN 0 0 1 1 2.000000 0.000000

3
src/data/charmm_x/GLU_C.frg
View file

@ -3,7 +3,8 @@
# Atomic partial charges are crude guestimations
#
$GLU_C
16
16 1 1 0
GLU_C
1 N NH1 1 1 1 1 -0.179830 0.000000
2 H H 0 0 1 1 0.081563 0.000000
3 CA CT1 0 0 1 1 0.074962 0.000000

3
src/data/charmm_x/MET_N.frg
View file

@ -3,7 +3,8 @@
# Atomic partial charges are crude guestimations
#
$MET_N
19
19 1 1 0
MET_N
1 N NH3 0 0 1 1 0.114710 0.000000
22H HC 0 0 1 1 0.214756 0.000000
33H HC 0 0 1 1 0.199641 0.000000

5
src/data/charmm_x/Na.frg
View file

@ -2,6 +2,7 @@
# Atom types and connectivity were derived from coordinates
# Atomic partial charges are crude guestimations
#
$Na_M
1
$Na
1 1 1 0
Na
1Na Na 0 0 1 1 1.000000 0.000000

3
src/data/charmm_x/Na_M.frg
View file

@ -3,5 +3,6 @@
# Atomic partial charges are crude guestimations
#
$Na_M
1
1 1 1 0
Na_M
1Na Na 0 0 1 1 1.000000 0.000000