[gmx-users] Problem with the MDS extended trajectory in Gromacs 5.04
jalemkul at vt.edu
Fri Jul 10 23:10:21 CEST 2015
On 7/10/15 6:39 AM, PAULAMI CHATTERJEE wrote:
> Thank you Justin for the suggestion. I was able to obtain a full trajectory using trjcat.
> However I would also like to mention that the exact commands I have shown in my previous mails produced the files with 'the names'.
> Can you please tell me if I want to have the full trajectory from the extension what changes should be made in the command line?Should I use
> gmx convert-tpr -s md_0_1.tpr -extend 70000 -o final_monomer.tpr
> gmx mdrun -s final_monomer.tpr -v -deffnm md_0_1 -cpi md_0_1.cpt -append
This should do it.
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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