[gmx-users] restarts

Justin Lemkul jalemkul at vt.edu
Wed May 4 14:35:13 CEST 2016

On 5/4/16 8:32 AM, ingram wrote:
> I have run a simulation that will take longer than a day (longer than my allowed
> time for one simulaiton on the cluster)
> I ran the command mdrun -deffnm md_golp
> Now I'm not sure which .cpt file to use. Two are produced, one called state.cpt
> and one called md_golp.cpt. They are different, but why and which one should I
> use to continue the simulation?

No file named state.cpt would be produced by the above command.  The output of 
that mdrun command will be md_golp.cpt (as you have used -deffnm to set names 
for *all* output files).



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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