Hi, Mdrun wrote that. You made the trajectories contiguous with the demux.
Mark On Tue, 8 Nov 2016 04:55 Abramyan, Tigran <tig...@email.unc.edu> wrote: > Hi, > > > I conducted REMD, and extracted the trajectories via > trjcat -f *.trr -demux replica_index.xvg > And now I was wondering which *.xtc file is the ensemble of states at the > baseline replica (lowest temperature replica). Intuitively my guess is that > the numbers in the names of *_trajout.xtc files correspond to the replica > numbers starting from the baseline, and hence 0_trajout.xtc is the ensemble > of states at the baseline replica, but I may be wrong. > > > Please suggest. > > > Thank you, > > Tigran > > > -- > Tigran M. Abramyan, Ph.D. > Postdoctoral Fellow, Computational Biophysics & Molecular Design > Center for Integrative Chemical Biology and Drug Discovery > Eshelman School of Pharmacy > University of North Carolina at Chapel Hill > Chapel Hill, NC 27599-7363 > > -- > 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.
