[gmx-users] Question about mdrun -rerun
ipk6456 at truman.edu
Mon Jul 27 23:43:19 CEST 2015
Thank you Justin,
Is there a way that I can change the pullx calculation frequency? The
number of frames I have saved does not provide enough resolution for
results to be drawn.
On Jul 27, 2015 5:25 PM, "Justin Lemkul" <jalemkul at vt.edu> wrote:
> 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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