Dear gromacs users, I am simulating a system of Protein-ion-GTP with One Water molecule. I want to restrain this system (along with this water molecule) for minimization and equilibration.
Everytime I run this by specifying the .itp files, it gives the error of misplacement as follows: *"This probably means that you have inserted topology section "position_restraints" in a part belonging to a different molecule than you intended to. In that case move the "position_restraints" section to the right molecule." * The sequence I am giving in the topology file is like this: * ; Include Position restraint file for Protein-ion-GTP-Water #ifdef POSRES_LIGAND #include "posre_comp.itp" #endif ; Include ligand topology #include "gtp.itp" ; Include water topology #include "gromos43a1.ff/spc.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 "gromos43a1.ff/ions.itp"* * [ system ] ; Name Protein in water [ molecules ] ; Compound #mols Protein 1 GTP 1 SOL 1 SOL 12179 NA 8 * Can anybody help me figuring out the issue,where I am doing wrong? Any suggestion is welcome --Thanks Neeru -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
