[gmx-users] pullx and pullf

[shivangi nangia]

Is there a way around to generate similar data as in pullx/pullf.xvg files
(from just md runs) without using the pull code.




Shivangi Nangia, Ph. D
Postdoctoral Research Associate
Department of Molecular and Cell Biology
University of Connecticut


On Fri, Jan 24, 2014 at 1:00 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 1/24/14, 12:50 PM, shivangi nangia wrote:
>
>> Hello,
>>
>> I am running a umbrella sampling but not using the pull code.
>>
>> I have various starting configurations for a protein-bilayer system.
>> I am performing md runs for each configuration separately.
>>
>> In order to use g_wham I need pullx/pullf .xvg files.
>>
>> I have tried these commands:
>>
>> 1) mdrun_mpi -s nocard1.tpr -px ( to run the md simulation), pullx.xvg is
>> not generated
>>
>> 2) Post md run
>>
>> mdrun_mpi -s nocard1.tpr -cpi nocard1_moved.cpt -rerun nocard1_moved.xtc
>> -px
>>
>> pullx.xvg is still not generated.
>>
>>
> You will not get these output files unless you are using the pull code.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
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>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>
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