[gmx-users] extending simulation
sun.iba2 at gmail.com
Wed Aug 10 14:04:16 CEST 2016
You must have provided 50000 for -extend flag in convert-tpr. Right? Then It should work. Start your mdrun with new.tpr.
Or if it does not work, try changing the .mdp file options and adjust those. Recently I posted similar query and Dr. Lemkul replied. Please find that thread in the mailing list. The mail will redirect you to "How to extend simulation" page of Gromacs.
May I know why you don't have checkpoint file.
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<div>-------- Original message --------</div><div>From: Neha Gandhi <n.gandhiau at gmail.com> </div><div>Date:10/08/2016 1:32 PM (GMT+05:30) </div><div>To: Discussion list for GROMACS users <gmx-users at gromacs.org> </div><div>Cc: </div><div>Subject: [gmx-users] extending simulation </div><div>
I have only .xtc, .edr, .top and .tpr files. I want to extend my runs. I
tried converting .xtc to .trr. Then I tried using both grompp and/or
convert-tpr tools to extend my runs as recommended by gromacs manual.
However, when I input new tpr file to mdrun it starts the run with time=0
ps. I want the simulation to start with t=50 ns after previous run.
Is there a way to work around this without .cpt file?
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