[gmx-users] continue a crashed run, but change the output frequency
jalemkul at vt.edu
Fri Jun 20 14:41:30 CEST 2014
On 6/20/14, 8:38 AM, #ZHANG HAIPING# wrote:
> Dear gromacs user:
> Is there any way to continue a crashed run, but also change the output frequence? I have tried to run a replica exchange, after run several days, I realized that the output file is too large, after the disk is full, it stop. I have backup the data, and want to continue the crashed run, but I also wish to reduce the output frequency. I have tried several times and failed, can anyone teach me to do that?
You need to create new .tpr files with grompp using different .mdp settings.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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