[gmx-users] skipping the EM, NPT and NVT for re-run

[Justin Lemkul]

On 4/23/14, 2:04 AM, Saman Shahriyari wrote:
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> dear users
> i have an old simulation witch is not working properly. is there anyway i can re-run the simulation using the before md .tpr file, the .gro file and the current .xtc?

If you have the .tpr file, that's all you need.  You can just re-run it and 
produce a new .xtc file, though of course there is no guarantee that it will be 
identical to the original one.

-Justin

-- 
==================================================

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
http://mackerell.umaryland.edu/~jalemkul

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