[gmx-users] is there a way to get pullx.xvg and pullf.xvg from traj_comp.xtc?

[Justin Lemkul]

On 7/1/16 6:28 PM, Ming Tang wrote:
> Dear list,
>
> I did SMD, but saved the pullx.xvg and pullf.xvg much less frequently compared to the traj_comp.xtc. is it possible to get a more frequently written pull COM coordinates and forces based on the traj_compxtc file I have?
>

Either use mdrun -rerun on the existing .xtc with a new output frequency (I 
don't know if that combination will work) or re-calculate the forces yourself 
from the distances (via gmx traj).

-Justin

-- 
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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
http://mackerell.umaryland.edu/~jalemkul

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