[gmx-users] Extracting Trajectory and False Simulation
jalemkul at vt.edu
Mon Sep 7 03:59:00 CEST 2015
On 9/6/15 9:54 PM, Rabindra Oliya wrote:
> Dear sir,
> I have to extract the configuration stored into the trajectory file and
> carry out the false simulation (in which we set up just one MD step and a
> 0.0 time step) using the topology file. How can be this done?
Why bother? A single step in which no time passes leaves you with the same
coordinates you started with, which presumably you already have.
If you want to extract coordinates from a trajectory into something you can
visualize, use trjconv.
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
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