[gmx-users] gromacs

Christopher Neale chris.neale at alum.utoronto.ca
Fri Feb 13 06:28:16 CET 2015

(A) modify your .mdp to increase nsteps and then make a new .tpr, then run mdrun -cpi my.cpt files and use the new .tpr file.
(B) use tpbconv to modify your original .tpr file and then rerun using mdrun -cpi
(C) simply run as before (though you need -cpi option to mdrun since it is a restart) and give mdrun also the option -nsteps (where 2500000 new steps should give you an additional 5 ns if your timestep is 2 ps).

From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Abid Channa <abid.channa at hotmail.com>
Sent: 12 February 2015 23:56
To: gromacs.org_gmx-users at maillist.sys.kth.se
Cc: gmx-users at gromacs.org
Subject: [gmx-users] gromacs

Hi gromacs users,

I am working on Sotase A complex simulation, I have done 5 ns simulation,
I want to extend simulatiom from 5 to 10 ns, is there any person tell me
extending command quickly? Thanks in advance for Justin Lemkul

Abid Ali Channa,
Junior Research Fellow,
Lab No.  P-133, Computational Chemistry Unit,
Dr .Panjwani Center for Molecular Medicine and Drug Research,
International Center for Chemical and Biological Sciences,
University of Karachi-75270.
UAN # (92-21) 111-222-292 Ext. (309)
Cell # +923013553051
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