Thank you. I will save some energies and velocities in future simulations. but in this email, my job was not crashed..I terminated it and it wrote the last velocities and when i wanted to contiune it using pbdconj, it said it will finish the simulation from the time I terminated it.
so is this accurate enough to finish it? thank u > Is it not better to save energies also once in a while along with the > velocities to make sure the restart of a crashed simulation is > correct. > > On 5/1/07, David van der Spoel <[EMAIL PROTECTED]> wrote: >> [EMAIL PROTECTED] wrote: >> > sorry to ask again, I hope this is my last question about this. >> > >> > since I know now that the restarted run I did started from 0 time. I >> > killed the job and it wrote velocity for the last frame. So since i >> knew i >> > have to contiune this run that I just killed, I used tpbconj and it >> wrote >> > a new tpr file and it said it will restart it from the time I killed >> the >> > job ( half the simulation). SO i think I am set now to continue the >> > simulation this way. >> > >> > Thank u >> > >> > >> > >> If your simulation crashes without saving to the trr you'll have to >> restart from your last tpr again. >> >> It would be more systematic to save velocities every once in a while, >> depending on how much time you can afford to lose. >> >> >> -- >> David. >> ________________________________________________________________________ >> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group, >> Dept. of Cell and Molecular Biology, Uppsala University. >> Husargatan 3, Box 596, 75124 Uppsala, Sweden >> phone: 46 18 471 4205 fax: 46 18 511 755 >> [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se >> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ >> _______________________________________________ >> 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 >> > > > -- > Viswanadham Sridhara, > Research Assistant, > Old Dominion University, > Norfolk, Va-23529. > _______________________________________________ > 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 > > > _______________________________________________ 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
