Hi, Check your top-file. It will include all relevant posre.itp files if the POSRE preprocessor macro is defined, assuming you created your topology with pdb2gmx. Add -DPOSRE to the definitions in your mdp-file and everything will be taken care of.
Kind regards, Erik > On 1 Feb 2017, at 23:11, chemocev marker <jirivit...@gmail.com> wrote: > > Hi > I am running a simulation of a dimer protein and I did not included the > posre.itp comments in my topology.top file and protein is moving out of the > box. But I find that gromacs has produced the separate posre.itp for each > chain. Should I include the posre.itp for both chain ? or there is some way > to make only one posre.itp for the complete dimer protein. > > > thanks > > J Vitali > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.