[gmx-users] Consecutive Simulations

Justin A. Lemkul jalemkul at vt.edu
Thu Sep 24 12:41:07 CEST 2009

Jack Shultz wrote:
> If I run a simulation using mdrun and then run mdrun again, does it add 
> another interval of simulation or does it just re-run the last 
> simulation. I'll elaborate so it makes a little more sense, our project 
> has this progress bar that tells users the progress of the simulation. 
> If I run mdrun for 100ps they will think it is stuck in an endless loop. 
> If we run increments of mdrun, we can update the bar at each increment. 
> Can we go straight to mdrun or do we have to prep the next increment 
> with grompp?

You have to make use of checkpointing.  This page might be useful:



> -- 
> Jack
> http://drugdiscoveryathome.com
> http://hydrogenathome.org
> ------------------------------------------------------------------------
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list