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

[Justin Lemkul]

On 7/2/16 8:11 PM, Ming Tang wrote:
> Thanks Justin,
>
> mdrun -rerun works. But I failed to fix it via gmx traj with this command:
> gmx traj -f traj_comp.xtc -s topol.tpr -ox pullfx.xvg -of pullf.xvg -dt 400
>
> error say .xtc file do not have force information.
> Is the command I used correct?
>

No, but that was because my brain failed on my previous message.  You don't use 
gmx traj, you use gmx distance to get the COM separation and calculate the force 
yourself from that time series.

-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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