[gmx-users] PBS script
mark.abraham at anu.edu.au
Mon Sep 13 03:30:09 CEST 2010
----- Original Message -----
From: manoj singh <mks.amber at gmail.com>
Date: Monday, September 13, 2010 11:17
Subject: Re: [gmx-users] PBS script
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> I am basically a Charmm and Amber user and I have used Gromacs 3.X coupe of years ago. Now, for some reason I need to use Gromacs-4.x again. My old PBS script is not working anymore for this newer version for Gromacs. I just wanted to see if there is anything special required for the newer version for Gromacs and that is way I wanted to see a working script.
OK, that's a bit different from someone wanting a script for the PBS side of things :-) The use of checkpoint files for restarts and no longer needing grompp -np for parallel runs are the two major changes. Search the GROMACS webpage for more discussion here.
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