[gmx-users] Extracting simulation details from .tpr files
jalemkul at vt.edu
Mon Aug 1 23:45:58 CEST 2016
On 8/1/16 5:39 PM, Irem Altan wrote:
> Is it possible to extract simulation details from .tpr files? I would particularly like to know what temperature the simulation was run at. Is this possible at all?
gmx dump and gmx check -m can print out some details, but everything is written
to the .log file for the run, so skip the additional commands and read from what
was already produced.
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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