[gmx-users] Extracting simulation details from .tpr files

Justin Lemkul jalemkul at vt.edu
Mon Aug 1 23:45:58 CEST 2016

On 8/1/16 5:39 PM, Irem Altan wrote:
> Hi,
> 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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