[gmx-users] shifting to older version of gromacs after NVT-NPT and before MD run

Justin Lemkul 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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