[gmx-users] shifting to older version of gromacs after NVT-NPT and before MD run
jalemkul at vt.edu
Sun May 11 15:44:41 CEST 2014
On 5/11/14, 8:43 AM, Saman Shahriyari wrote:
> Dear users
> I have used Gromacs4.6.3 to prepare .tpr file of MD run. is there any problem if I use Gromacs 4.5.4 for the rest of processes?
It won't work. Gromacs versions are backwards-compatible, but can't possibly be
forwards-compatible. The format of the .tpr file has changed. So mdrun 4.6.3
will read a 4.5.4 .tpr file, but not the other way around. General rule of
thumb: pick a version, use that version for everything.
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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