Hi, On Fri, 28 Jul 2017 17:49 Atila Petrosian <atila.petros...@gmail.com> wrote:
> Dear gromacs users, > > I had done a md simulation for 100 ns. I continued that for another 50 ns. > > gmx grompp -f 100.mdp -c eq.gro -p system.top -o 100.tpr -n index.ndx > gmx mdrun -nb gpu -v -deffnm 100 > > gmx grompp -f 50.mdp -c 100.gro -p system.top -o 50.tpr -n index.ndx > gmx mdrun -nb gpu -v -deffnm 50 > > I concatenated these 2 trajectories (100.xtc and 50.xtc) using > > gmx trjcat -f 100.xtc 50.xtc -o 150.xtc -settime > Seems like you should simply use gmx mdrun -s 100 gmx convert-tpr -f 100 -o 150 -extend 50 gmx mdrun -s 150 -cpi and let the automated appending work for you, rather than you fussing with getting filenames and -settime right. The latter does not scale well. I want to know for analysis on final trajectory (150.xtc), which of > tpr files is appropriate (100.tpr or 50.tpr)? Depends on your analysis. They differ only in the contained configuration, and the number of steps, so you decide. Generally, it's irrelevant. Should I concatenate > tpr files? > What would that even mean? Mark Best, > Atila > -- > 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.