[gmx-users] Extending REMD simulation

[Mark Abraham]

----- 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 [1] but there was no reply 
> to it :( .

You simply need an iterative approach on the same lines as for a normal simulation. See
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations

Mark

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