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
