[gmx-users] How to restart mdrun at a specific time from checkpoint

[Justin Lemkul]

On 11/7/16 10:01 PM, 张慧玲 wrote:
> Hi,
>     my mdrun stopped at 46840ps, I want to restart the mdrun at 45000ps from checkpoint. How could I told the mdrun to do this???

Supply that checkpoint file to mdrun -cpi.

http://www.gromacs.org/Documentation/How-tos/Doing_Restarts

-Justin

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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
http://mackerell.umaryland.edu/~jalemkul

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