[gmx-users] Extend the simulation

Justin Lemkul jalemkul at vt.edu
Sat Feb 20 23:34:23 CET 2016

On 2/20/16 5:32 PM, Elsaid wrote:
> The simulation has the time,  which is time of the wanted simulation. But the
> job was killed by the server.

If the simulation terminated prior to completion, you don't need to operate on 
the .tpr file at all.  Just continue from the last checkpoint

mdrun -cpi -append



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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