>> 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. >> Check where your trr or edr file ends using gmxcheck -f or -e. The shorter will be used by tpbconv for your new tpr. Specify tpbconv with -f and -e. Dear, Thank for your answer. I still have a problem. Do you mean (-f and -e) or (-f or -e) I checked my trr and edr files and edr files ends first, then I typed: tpbconv -s md_input.tpr -f <>.trr -e <>.edr -o md_cont.tpr and got the following error message: ++++++++++++++++++++++++++++++++++++++++++++++++++ Opened md_minim_energy.edr as single precision energy file Reading frame 4000 time 4000.000 Last frame read 4876 WARNING: Incomplete frame: nr 4877 time 4876.000 ------------------------------------------------------- Program tpbconv, VERSION 3.3.1 Source code file: enxio.c, line: 401 Fatal error: Could not find frame with time 4884.000000 in 'md_minim_energy.edr' +++++++++++++++++++++++++++++++++++++++++++++++++++++++ However, tpbconv runs without error when I provide only option -e <>.edr. Is it correct to restart a calculation with the .tpr file generated with only -e <>.edr option. Will be then possible to concatenate trajectories correctely? Advices, Thank for your time, Luciano
> > 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 > > _______________________________________________ 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
