[gmx-users] How to extend simulation?

Justin Lemkul jalemkul at vt.edu
Tue Apr 4 14:54:56 CEST 2017



On 4/3/17 2:20 PM, ZHANG Cheng wrote:
> Thank you. So if the below is correct, and it will run for 100 ns?
>
>
> convert-tpr -s previous.tpr -extend 100000 -o next.tpr
> gmx mdrun -deffnm next -cpi previous.cpt
>

Have you tried it?

-Justin

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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
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University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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