[gmx-users] Extending REMD simulation
mark.abraham at anu.edu.au
Fri Sep 17 03:49:13 CEST 2010
----- Original Message -----
From: henri mone <henrimone at gmail.com>
Date: Friday, September 17, 2010 9:36
Subject: [gmx-users] Extending REMD simulation
To: gmx-users at gromacs.org, gportel at gwdg.de
> Dear Gromacs experts,
> I started a REMD simulation which terminated succesfully after 4830ps.
> I now want to extend it to 50ns.
> I'm using Gromacs 4.0.3 which supports checkpoint files. I
> got now
> around 40 files with the ending "*.cpt" and "*_prev.cpt".
> I couldn't find any documentation on how to extend a REMD simulation
> via checkpoint file.
> The only mailinglist post I found was  but there was no reply
> to it :( .
You simply need an iterative approach on the same lines as for a normal simulation. See
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