[gmx-users] g_energy (energygrps)
jalemkul at vt.edu
Tue Mar 11 13:57:57 CET 2014
On 3/11/14, 8:53 AM, Atila Petrosian wrote:
> Dear all
> I did 20 ns MD simulation on the system with many atoms (containing chain
> a, b and c of protein). Unfortunately, I forgot to write energygrps (chain
> a, b and c) in mdp file. My mdrun last long time.
> Is there any way to obtain new edr file containing chain a, b and c.
This is what mdrun -rerun is for. Create a new .tpr file with the desired
energygrps and recalculate the energies.
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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