Hi Itamar, I suppose you could try setting tinit within the .mdp file to a frame that is present in both the .edr and .trr (similar to the -time suggestion for tpbconv), and start from that point. I do believe both the .edr and .trr are required for an exact restart (at least, if you're using pressure coupling, or Nose-Hoover temperature coupling, as stated in the wiki).
-Justin Quoting Itamar Kass <[EMAIL PROTECTED]>: > Thank Justin, > > Still I am wondering about the grompp option, 'cause this is what I use > most. You my also say I am invested in this (in CPU time manner). > > Itamar > > Justin A. Lemkul wrote: > > Check out: > > > > http://wiki.gromacs.org/index.php/Doing_Restarts > > > > I think the tpbconv tool might be of more use in your case. Choose a frame > that > > is present in both your .edr and .trr, and specify this time as your > restart > > point with the -time option. > > > > -Justin > > > > Quoting Itamar Kass <[EMAIL PROTECTED]>: > > > >> Hi all, > >> > >> In gromacs if you want to extend your run you can do something like > >> > >> > grompp_d -f md.mdp -c MD1.gro -p mol.top -t rom_MD1.trr -e > >> from_MD1.edr -o for_MD2.tpr > >> > >> Now my question is, what happen if the trr file ends at 400ps and the > >> edr file ends at 399ps? Will it use the trr alone and forget about the > >> edr file? > >> > >> And another one, what it gets from the edr file? After all, the > >> information it needs is position and velocities from the trr file. > >> > >> Best, > >> Itamar > >> _______________________________________________ > >> gmx-users mailing list [email protected] > >> http://www.gromacs.org/mailman/listinfo/gmx-users > >> Please search the archive at http://www.gromacs.org/search before posting! > >> Please don't post (un)subscribe requests to the list. Use the > >> www interface or send it to [EMAIL PROTECTED] > >> Can't post? Read http://www.gromacs.org/mailing_lists/users.php > >> > > > > > > > > ======================================== > > > > Justin A. Lemkul > > Graduate Research Assistant > > Department of Biochemistry > > Virginia Tech > > Blacksburg, VA > > [EMAIL PROTECTED] | (540) 231-9080 > > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ > > > > ======================================== > > _______________________________________________ > > gmx-users mailing list [email protected] > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/search before posting! > > Please don't post (un)subscribe requests to the list. Use the > > www interface or send it to [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > ======================================== Justin A. Lemkul Graduate Research Assistant Department of Biochemistry Virginia Tech Blacksburg, VA [EMAIL PROTECTED] | (540) 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/ ======================================== _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
