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GROMACS
GROMACS (GROningen MAchine for Chemical Simulations) is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
To determine the available versions of GROMACS installed use
$ vpkg_versions gromacs
Batch job
Templates for Grid Engine queue submission scripts are available for batch GROMACS jobs in /opt/templates/gridengine/gromacs. Copy and edit the template based on your job by following the usage described in gromacs.qs.
It is a good idea to periodically check in
/opt/templates/gridengine/gromacs on a specific cluster for changes in existing templates, or the addition of new templates, designed to provide the best performance for a particular version of GROMACS on that cluster.