[gmx-users] Run NVT equilibrium

Justin Lemkul jalemkul at vt.edu
Sat May 23 17:29:07 CEST 2015

On 5/23/15 10:40 AM, Vy Phan wrote:
> Dear all,
> I wonder why , on some tutorial, running NVT equilibrium we need only the
> em.gro (the final coordinate of energy minimization step) . why do we not
> need em.edr ?

Because there's no information in the .edr file that is needed to start NVT 
after EM.  You only need the minimized coordinates at that point.



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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