Hi Diego, gmxcheck will tell you whether the last frame is corrupted (incomplete) or not. Besides, why do you write velocities and forces every 10 ps? Do you have to much space on your hard-disk or do you need the velocities? Usually, writing to the .trr will be a compromise between the amount of disk space you have and the time you'll loose when restarting. I usually write one or two frames to the .trr per day.
Cheers, Tsjerk On 10/8/07, Diego Enry <[EMAIL PROTECTED]> wrote: > > gmxcheck -f broken.trr > > check this information: > > Item #frames Timestep (ps) > Step 101 10 > Time 101 10 > Lambda 101 10 > Coords 101 10 > Velocities 101 10 > Forces 101 10 > Box 101 10 > > I writing it every 1ps. > I recommend you NOT to use the LAST frame because it may be corrupted > if your simulation was terminated while writing this frame. To > continue, specify the frame just before the last one find above. > > tpbconv -s broken.tpr -f broken.trr -e broken.edr -o continue.tpr -time 9 > > Check If you write velocities&force to the .trr file, I think you > can't get a good continuation without that information. > > > On 10/8/07, Tsjerk Wassenaar <[EMAIL PROTECTED]> wrote: > > Hi Sarbani, > > > > Use tpbconv. You can only (properly) restart from a point where you have > a > > frame with velocities (in the .trr file) and preferrably energies > (.edr). > > > > Best, > > > > Tsjerk > > > > > > On 8 Oct 2007 12:34:23 -0000, sarbani chattopadhyay > > <[EMAIL PROTECTED]> wrote: > > > > > > > > > > > > > > > hi, > > > I have been running a molecular dynamics simulation for 2 > > nanoseconds.But it stopped in > > > the middle because of an internal problem.Is there any way to restart > the > > simulation from > > > the point it has stopped? > > > > > Thank all > > > > > Sarbani > > > > > > > > > _______________________________________________ > > > gmx-users mailing list gmx-users@gromacs.org > > > 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 > > > > > > > > > > > -- > > Tsjerk A. Wassenaar, Ph.D. > > Junior UD (post-doc) > > Biomolecular NMR, Bijvoet Center > > Utrecht University > > Padualaan 8 > > 3584 CH Utrecht > > The Netherlands > > P: +31-30-2539931 > > F: +31-30-2537623 > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > 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 > > > > > -- > Diego Enry B. Gomes > Laboratório de Modelagem e Dinamica Molecular > Universidade Federal do Rio de Janeiro - Brasil. > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > 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 > -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623
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