[gmx-users] Extending simulation
jalemkul at vt.edu
Tue Oct 13 19:01:19 CEST 2015
On 10/13/15 12:54 PM, thomas knitter wrote:
> Hi there,,
> I also tried to make the simulation picked from it left off. I typed the
> commands below:
> gmx convert-tpr -s em.tpr -extend 100 -o tpxout.tpr
> gmx mdrun -s tpxout.tpr -cpi em.cpt
> After a short while, it says job is terminated. So what do you suggest I do.
Well, why did the job terminate? What does the .log file tell you? What about
stderr/stdout? Nothing here is diagnostic of any GROMACS issue, so it's
impossible to provide useful advice.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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