and without append flag it will produce an output in the separate file, won't it?
gmx convert-tpr -s init.tpr -o next.tpr -extend 500000 gmx mdrun -s next.tpr -cpi the_last_chekpoint.cpt 2018-06-21 1:12 GMT+02:00 Justin Lemkul <jalem...@vt.edu>: > > > On 6/19/18 4:45 AM, Own 12121325 wrote: > >> Hello Justin, >> >> could you specify please a bit more. Following your method, if the >> simulation has been terminated by crash without producing gro file so to >> re-initiate it I only need one command: >> >> gmx mdrun -s initial.tpr -cpi the_last_chekpoint.cpt -append >> >> where the last_checkpoint should be something like initial.cpt or >> initial_prev.cpt >> > > Right. > > but In case if my simulation has been finished correctly e.g. for 50 ns and >> I now need to extend it for another 50 ns, should I do the following >> trick >> with 2 GMX programs: >> >> gmx convert-tpr -s init.tpr -o next.tpr -extend 500000 >> gmx mdrun -s next.tpr -cpi the_last_chekpoint.cpt -append >> >> it will produce the second part of the trajectory as the new file >> (next.trr) or merge together the first and the second part ? >> > > You're specifying -append, so the output will be concatenated by mdrun. > That's also been default behavior for as long as I can remember, too :) > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Assistant Professor > Virginia Tech Department of Biochemistry > > 303 Engel Hall > 340 West Campus Dr. > Blacksburg, VA 24061 > > jalem...@vt.edu | (540) 231-3129 > http://www.thelemkullab.com > > ================================================== > > -- > 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.