; ; File '/storage/nsapay/gromacs/tip3px1/topology/tip3px1.top' was generated ; By user: nsapay (545) ; On host: bobcat.bio.ucalgary.ca ; At date: Tue Feb 6 17:39:34 2007 ; ; This is your topology file ; "I've Got Two Turntables and a Microphone" (B. Hansen) ; ; Include forcefield parameters #include "ffcharmm27.itp" [ moleculetype ] ; Name nrexcl Protein_X 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass typeB chargeB massB 1 OT 1 FOO1 O 1 0 15.9994 ; qtot 0 2 HT 2 FOO2 H 2 0 1.008 ; qtot 0 ; Include Position restraint file #ifdef POSRES #include "/storage/nsapay/gromacs/tip3px1/topology/posre.itp" #endif ; Include water topology ;#include "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 generic topology for ions ;#include "ions.itp" [ system ] ; Name Protein [ molecules ] ; Compound #mols Protein_X 1