[gmx-users] Question about mdrun -rerun
jalemkul at vt.edu
Mon Jul 27 23:24:49 CEST 2015
On 7/27/15 5:12 PM, Ian Kotthoff wrote:
> I have been preforming umbrella pulls in my current project and found out
> that my pullx files were all around 200 frames short when I attempted to
> WHAM my results. Does anyone know if I can use mdrun -rerun in order to
> generate new pullx files?
I believe so, but the output frequency may be different from what you originally
had, since you'll be recalculating everything at the interval at which you saved
frames, which may differ from pull-nstxout.
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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