> Thanks Mark for your advice > > I tried to run the simulation even by removing all the restraints as you > told but the same problem was coming. > In your second reply you asked me to check the topology file. I have a > doubt in that, actually what are the things i should look at in the > topology > file. I have seen my topology file and the related .itp files also but i > did > not find anything unusual in that. > > Following are the contents of my Topology file: > > ; Include forcefield parameters > #include "ffG43a1.itp" > > ; Include chain topologies > #include "aquapomut_grom_A.itp" > #include "aquapomut_grom_B.itp" > > ; Include water topology > #include "spce.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 in water > > [ molecules ] > ; Compound #mols > Protein_A 1 > Protein_B 1 > SOL 71 > CL- 6 > SOL 14825
Two regions of SOL doesn't sound like a good idea, but I won't swear it's the problem. Mark _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
