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; | |
; File 'topol.top' was generated | |
; By user: pdewaal (1000) | |
; On host: aspen | |
; At date: Sun Sep 27 16:06:38 2015 | |
; | |
; This is a standalone topology file | |
; | |
; It was generated using program: | |
; pdb2gmx - VERSION 4.5.5 | |
; | |
; Command line was: | |
; pdb2gmx -f combined.pdb -o ht1b.pdb -ter | |
; | |
; Force field was read from current directory or a relative path - path added. | |
; | |
; Include forcefield parameters | |
#include "./charmm36-jun2015.ff/forcefield.itp" | |
; Include chain topologies | |
#include "topol_Protein_chain_A.itp" | |
#include "topol_Protein_chain_B.itp" | |
#include "topol_Protein_chain_D.itp" | |
#include "topol_Other_chain_L.itp" | |
#include "topol_Other.itp" | |
#include "ERM.itp" | |
; Include water topology | |
#include "./charmm36-jun2015.ff/tip3p.itp" | |
#ifdef POSRES_WATER | |
; Position restraint for each water oxygen | |
[ position_restraints ] | |
; i funct fcx fcy fcz | |
1 1 1000 1000 1000 | |
#endif | |
; Include topology for ions | |
#include "./charmm36-jun2015.ff/ions.itp" | |
[ system ] | |
; Name | |
Protein | |
[ molecules ] | |
; Compound #mols | |
Protein_chain_A 1 | |
Protein_chain_B 1 | |
Protein_chain_D 1 | |
Other_chain_L 1 | |
Other 1 | |
SOL 19750 | |
ERM 1 |
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