Hi Delara, To continue a crashed simulation you just need to type in the following command without deffnm md.
mdrun -s md_0_1.tpr -cpi md_0_1.cpt You can check the link here: http://www.gromacs.org/Documentation/How-tos/Doing_Restarts The continuation is down via the .cpt file. the _prev.cpt is just a backup copy and you need only .cpt file to begin the crashed run. The difference is explained here: http://www.gromacs.org/Documentation/File_Formats/Checkpoint_File Cheers, Ankita On Wed, Oct 30, 2013 at 9:26 AM, delara aghaie <d_agh...@yahoo.com> wrote: > Dear Gromacs users > Hello, > I use gromacs version 4.5.5. I have started with Lysozime in water > simulation. (Justin tutorials) > The md part of simulation was terminated. Now I want to continue the > simulation from the interruption point. Is this command line correct? > mdrun -deffnm md_0_1 -s md_0_1.tpr -cpi > md_0_1.tpr.cpt??? > > I am not sure whether to use only -cpi md_0_1.tpr.cpt with mdrun command > or both .tpr and .cpt files??? > > another question is that whether continuing the simulation should be done > via file md_0_1.tpr.cpt or md_0_1.tpr_prev.cpt ? and what in the > difference between them? > > Thanks in advance > Regards > D.M > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Ankita Naithani -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
