[gmx-users] Question about mdrun -rerun

[Ian Kotthoff]

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.

Ian K.
On Jul 27, 2015 5:25 PM, "Justin Lemkul" <jalemkul at vt.edu> wrote:

>
>
> On 7/27/15 5:12 PM, Ian Kotthoff wrote:
>
>> Hello,
>>
>> 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
>
> --
> ==================================================
>
> 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.
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>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
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