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
--
==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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