; ; File 'topol.top' was generated ; By user: onbekend (0) ; On host: onbekend ; At date: Wed Oct 24 16:00:11 2012 ; ; This is a standalone topology file ; ; It was generated using program: ; pdb2gmx - VERSION 4.5.3 ; ; Command line was: ; pdb2gmx -f 1J4N_only.pdb -o 1J4N_H.pdb -ignh ; ; Force field was read from the standard Gromacs share directory. ; ; Include forcefield parameters #include "charmm36-nov2014.ff/forcefield.itp" #include "Protein_A_aa.itp" #include "popc.itp" #include "chol.itp" ; Include water topology #include "charmm36-nov2014.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-nov2014.ff/ions.itp" [ system ] ; Name CTH [ molecules ] ; Compound #mols Protein_chain_A 1 POPC 53 CHOL 23 POPC 53 CHOL 23 ;SOL 2828 ; water and ions do not need to be included before backmapping