Dňa Pi 16. Marec 2007 14:19 Triguero, Luciano O napísal: > Dear Users, > > Thank for your help. I started a 10 ns simulation, but it dies because of > an error in the cluster PBS system, so I want to continue the simulation > from the last (r,v) point. May I still use tpbconv to restart from that > last point and continue the simulation.
Sure - as far as I know. It will generate new .tpr, which you will use for starting the simulation - when it is finished, simply concatenate trajectories, energy files with trjcat and eneconv. Milan > > Thank again, > > Luciano > > Dr. Luciano Triguero College of Art and Science Department of Physics and > Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box 249118 > Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: 305-284-3938 > > ________________________________ > > From: [EMAIL PROTECTED] on behalf of Yang Ye > Sent: Fri 3/16/2007 8:49 AM > To: Discussion list for GROMACS users > Subject: Re: [gmx-users] Restarting a gromacs calcluation > > > > Can you be more specific? Continue or start new simulation. Use tpbconv > to extend your simulation. > > On 3/16/2007 9:37 AM, Triguero, Luciano O wrote: > > Dear users, > > > > How do I restart a gromacs simulation? > > > > Ciao, > > > > Luciano > > > > Dr. Luciano Triguero College of Art and Science Department of Physics and > > Chemistry Cox Science Building 1301 Memorial Drive, Room 146 P.O Box > > 249118 Coral Gables, FL 33124-0431 Cellular: 305-904-2419 Office: > > 305-284-3938 _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > http://www.gromacs.org/mailman/listinfo/gmx-users > > 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 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 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