[gmx-users] PBS script for gromacs Gromacs

Roland Schulz roland at utk.edu
Mon Jul 21 03:30:15 CEST 2008


it doesn't depend on Gromacs. Ask your Cluster administrator or look at your
Cluster software documentation. Besides the cluster depending lines, just
put mdrun in the script as the command.


On Sun, Jul 20, 2008 at 8:57 PM, Manoj Kumar Singh <mksingh at clemson.edu>

> Hi,
> I am new with Gromacs and I don't know how to submit job on cluster. I am
> looking for a PBS script. I am using cluster made of Intel Xeon CPU E5345.
> The mpi Gromacs has already been installed.
> I will be very thankful for any response.
> Manoj
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