[gmx-users] Get some specific frames of traj
jalemkul at vt.edu
Sun Jul 7 19:15:27 CEST 2013
On 7/7/13 1:14 PM, Shima Arasteh wrote:
> Dear gmx users,
> I have a 10 ns simulation trajectory, and like to get some particular frames of it. In fact I want to find the frames in which a specified coordinate is filled with a water molecule, and then pick that frame as an initial structure for the next steps.
> Is there any script implemented in GROMACS tools or any advantageous tool in this approach?
g_select to find the frames of interest, then trjconv -dump to write them out.
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
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University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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