[gmx-users] Get some specific frames of traj

Justin Lemkul 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.
Postdoctoral Associate

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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