[gmx-users] combine tpr files?
jalemkul at vt.edu
Tue Oct 28 23:24:39 CET 2014
On 10/28/14 3:24 PM, Urszula Uciechowska wrote:
> Dear Gromacs users,
> I am following the tutorial:
> and I want to use the command:
> g_rama -f ../full.trr -s ../full.tpr -o rama.xvg - I was wondering how to
> get the full.tpr file? is there any command to cat those files? I run MD
> for 50ns and I was extending my simulations every 10ns.
You do not need to concatenate .tpr files. Analysis tools use the contents of
.tpr files in various ways, sometimes just for names, masses, charges, etc.
Some programs need a reference coordinate file, and the coordinates can be taken
from a .tpr file. If you've been doing your simulations in chunks of 10 ns by
extending via tpbconv, the contents of each of your .tpr files are identical
except for the number of steps.
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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