[gmx-users] grompp problem
Tom Lenaerts
tlenaert at vub.ac.be
Thu Mar 15 21:47:23 CET 2007
>Not only in atp, but also in bon and nb. nb is a bit easy, only LJ
>parameters. But for bon, you need to specify any bonded, angle, dihedral
>interaction that CB and CR61 have in your molecule.
The structure of these files is completely unclear to me. I also didn't find any explanation of the gromacs website. Is there a online explanation of the format and how new entries can be added?
I retrieved all information on PTR from the PRODRG server. Isn't there some way to directly copy and paste this information in the confuguration files?
Below the PTR info obtained from PRODRG
Tom
;
;
; This file was generated by PRODRG version 061128.0522
; PRODRG written/copyrighted by Daan van Aalten
; and Alexander Schuettelkopf
;
; Questions/comments to dava at davapc1.bioch.dundee.ac.uk
;
; When using this software in a publication, cite:
; A. W. Schuettelkopf and D. M. F. van Aalten (2004).
; PRODRG - a tool for high-throughput crystallography
; of protein-ligand complexes.
; Acta Crystallogr. D60, 1355--1363.
;
;
[ moleculetype ]
; Name nrexcl
PTR 3
[ atoms ]
; nr type resnr resid atom cgnr charge mass
1 OA 1 PTR O2P 1 -1.099 15.9994
2 P 1 PTR P 1 1.162 30.9738
3 OA 1 PTR O3P 1 -1.099 15.9994
4 OM 1 PTR O1P 1 -0.786 15.9994
5 OA 1 PTR OH 1 -0.178 15.9994
6 CB 1 PTR CZ 2 0.077 12.0110
7 CR61 1 PTR CE2 2 -0.038 13.0190
8 CR61 1 PTR CD2 2 -0.039 13.0190
9 CR61 1 PTR CE1 3 -0.029 13.0190
10 CR61 1 PTR CD1 3 -0.029 13.0190
11 CB 1 PTR CG 3 0.002 12.0110
12 CH2 1 PTR CB 3 0.056 14.0270
13 CH1 1 PTR CA 4 0.184 13.0190
14 C 1 PTR C 4 0.436 12.0110
15 O 1 PTR O 4 -0.546 15.9994
16 NL 1 PTR N 4 0.835 14.0067
17 H 1 PTR HAB 4 0.031 1.0080
18 H 1 PTR HAC 4 0.030 1.0080
19 H 1 PTR HAA 4 0.030 1.0080
[ bonds ]
; ai aj fu c0, c1, ...
1 2 1 0.161 251040.0 0.161 251040.0 ; O2P P
2 3 1 0.161 251040.0 0.161 251040.0 ; P O3P
2 4 1 0.148 376560.0 0.148 376560.0 ; P O1P
2 5 1 0.161 251040.0 0.161 251040.0 ; P OH
5 6 1 0.136 376560.0 0.136 376560.0 ; OH CZ
6 7 1 0.139 418400.0 0.139 418400.0 ; CZ CE2
6 9 1 0.139 418400.0 0.139 418400.0 ; CZ CE1
7 8 1 0.139 418400.0 0.139 418400.0 ; CE2 CD2
8 11 1 0.139 418400.0 0.139 418400.0 ; CD2 CG
9 10 1 0.139 418400.0 0.139 418400.0 ; CE1 CD1
10 11 1 0.139 418400.0 0.139 418400.0 ; CD1 CG
11 12 1 0.153 334720.0 0.153 334720.0 ; CG CB
12 13 1 0.153 334720.0 0.153 334720.0 ; CB CA
13 14 1 0.153 334720.0 0.153 334720.0 ; CA C
13 16 1 0.147 376560.0 0.147 376560.0 ; CA N
14 15 1 0.123 502080.0 0.123 502080.0 ; C O
16 17 1 0.100 374468.0 0.100 374468.0 ; N HAB
16 18 1 0.100 374468.0 0.100 374468.0 ; N HAC
16 19 1 0.100 374468.0 0.100 374468.0 ; N HAA
[ pairs ]
; ai aj fu c0, c1, ...
1 6 1 ; O2P CZ
2 7 1 ; P CE2
2 9 1 ; P CE1
3 6 1 ; O3P CZ
4 6 1 ; O1P CZ
5 8 1 ; OH CD2
5 10 1 ; OH CD1
6 11 1 ; CZ CG
7 10 1 ; CE2 CD1
7 12 1 ; CE2 CB
8 9 1 ; CD2 CE1
8 13 1 ; CD2 CA
9 12 1 ; CE1 CB
10 13 1 ; CD1 CA
11 14 1 ; CG C
11 16 1 ; CG N
12 15 1 ; CB O
12 17 1 ; CB HAB
12 18 1 ; CB HAC
12 19 1 ; CB HAA
14 17 1 ; C HAB
14 18 1 ; C HAC
14 19 1 ; C HAA
15 16 1 ; O N
[ angles ]
; ai aj ak fu c0, c1, ...
1 2 3 1 103.0 397.5 103.0 397.5 ; O2P P O3P
1 2 4 1 109.6 397.5 109.6 397.5 ; O2P P O1P
1 2 5 1 103.0 397.5 103.0 397.5 ; O2P P OH
3 2 4 1 109.6 397.5 109.6 397.5 ; O3P P O1P
3 2 5 1 103.0 397.5 103.0 397.5 ; O3P P OH
4 2 5 1 109.6 397.5 109.6 397.5 ; O1P P OH
2 5 6 1 109.5 397.5 109.5 397.5 ; P OH CZ
5 6 7 1 120.0 418.4 120.0 418.4 ; OH CZ CE2
5 6 9 1 120.0 418.4 120.0 418.4 ; OH CZ CE1
7 6 9 1 120.0 418.4 120.0 418.4 ; CE2 CZ CE1
6 7 8 1 120.0 418.4 120.0 418.4 ; CZ CE2 CD2
7 8 11 1 120.0 418.4 120.0 418.4 ; CE2 CD2 CG
6 9 10 1 120.0 418.4 120.0 418.4 ; CZ CE1 CD1
9 10 11 1 120.0 418.4 120.0 418.4 ; CE1 CD1 CG
8 11 10 1 120.0 418.4 120.0 418.4 ; CD2 CG CD1
8 11 12 1 120.0 418.4 120.0 418.4 ; CD2 CG CB
10 11 12 1 120.0 418.4 120.0 418.4 ; CD1 CG CB
11 12 13 1 111.0 460.2 111.0 460.2 ; CG CB CA
12 13 14 1 109.5 460.2 109.5 460.2 ; CB CA C
12 13 16 1 109.5 460.2 109.5 460.2 ; CB CA N
14 13 16 1 109.5 460.2 109.5 460.2 ; C CA N
13 14 15 1 121.0 502.1 121.0 502.1 ; CA C O
13 16 17 1 109.5 376.6 109.5 376.6 ; CA N HAB
13 16 18 1 109.5 376.6 109.5 376.6 ; CA N HAC
13 16 19 1 109.5 376.6 109.5 376.6 ; CA N HAA
17 16 18 1 109.5 334.7 109.5 334.7 ; HAB N HAC
17 16 19 1 109.5 334.7 109.5 334.7 ; HAB N HAA
18 16 19 1 109.5 334.7 109.5 334.7 ; HAC N HAA
[ dihedrals ]
; ai aj ak al fu c0, c1, m, ...
6 9 7 5 2 0.0 1673.6 0.0 1673.6 ; imp CZ CE1 CE2 OH
11 8 10 12 2 0.0 1673.6 0.0 1673.6 ; imp CG CD2 CD1 CB
2 1 4 3 2 35.3 836.8 35.3 836.8 ; imp P O2P O1P O3P
13 12 16 14 2 35.3 836.8 35.3 836.8 ; imp CA CB N C
16 13 18 17 2 35.3 836.8 35.3 836.8 ; imp N CA HAC HAB
6 7 8 11 2 0.0 1673.6 0.0 1673.6 ; imp CZ CE2 CD2 CG
7 8 11 10 2 0.0 1673.6 0.0 1673.6 ; imp CE2 CD2 CG CD1
8 11 10 9 2 0.0 1673.6 0.0 1673.6 ; imp CD2 CG CD1 CE1
11 10 9 6 2 0.0 1673.6 0.0 1673.6 ; imp CG CD1 CE1 CZ
10 9 6 7 2 0.0 1673.6 0.0 1673.6 ; imp CD1 CE1 CZ CE2
9 6 7 8 2 0.0 1673.6 0.0 1673.6 ; imp CE1 CZ CE2 CD2
1 2 5 6 1 0.0 1.0 3 0.0 1.0 3 ; dih O2P P OH CZ
1 2 5 6 1 0.0 3.1 2 0.0 3.1 2 ; dih O2P P OH CZ
9 6 5 2 1 180.0 7.1 2 180.0 7.1 2 ; dih CE1 CZ OH P
8 11 12 13 1 0.0 0.4 6 0.0 0.4 6 ; dih CD2 CG CB CA
11 12 13 16 1 0.0 5.9 3 0.0 5.9 3 ; dih CG CB CA N
12 13 14 15 1 0.0 0.4 6 0.0 0.4 6 ; dih CB CA C O
12 13 16 19 1 0.0 3.8 3 0.0 3.8 3 ; dih CB CA N HAA
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