[gmx-users] Extend the simulation

Justin Lemkul jalemkul at vt.edu
Sun Feb 21 00:52:04 CET 2016

On 2/20/16 6:49 PM, Elsaid Younes wrote:
> Hi,
> If I have this file md_0_1_prev.cpt What is the text exactly? It asks
> for topol.tpr

I gave you the command-line options that are new to the mdrun command line.  Run 
whatever mdrun you did before, but add -cpi -append.  Doing this is a routine 
task, covered on the website and in half a million posts in the archive (Google 
is your friend).


> 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


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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