Thanks Mark. With not be able to append to the simulation files, you mean, I should not use the "-cpi state.cpt" in the gmx mdrun, right? If so, then, the simulation is a completely brand new simulation excepts that it use -c case.80ns.gro file as starting frame from t = 0.0. Then does the trjcat/eneconv used for later concatenation know that the new outputs should be assigned to the time t = 8000*1*?
In the other case, if I use the -cpi state.cpt in the gmx mdrun, everything are being continued from t = 100000. Thank you. Alex On Mon, Jun 24, 2019 at 1:55 AM Mark Abraham <mark.j.abra...@gmail.com> wrote: > Hi, > > No, that isn't meaningful. Follow > > http://manual.gromacs.org/current/user-guide/managing-simulations.html#changing-mdp-options-for-a-restart > but > for the -c option, pass a file containing the desired frame extracted from > your .trr file. You will not be able to append to the simulation files, but > once the simulation is complete, you can concatenate all the files with > trjcat/eneconv. > > Mark > > On Sun, 23 Jun 2019 at 22:53, Alex <alexanderwie...@gmail.com> wrote: > > > Dear all, > > I have a 100 ns simulation, the case.100ns.xtc, case.100ns.trr, > > case.100ns.cpt ... all are here, I want to truncate the xtc file at 80 > ns > > (case.80ns.xtc, case.80ns.trr) and continue it by using a new tpr file. > > Everything is clear for me except the case.cpt file for which is not > > possible to have the case.80ns.cpt unlike the case.80ns.xtc and trr. > > So, I wonder if it is meaningful if I use the case.100ns.cpt,, > > case.80ns.xtc and case.80ns.trr to continue from 80 ns point? > > > > Thank you. > > Alex > > -- > > 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. > -- 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.