howto:gromacs
This is an old revision of the document!
Table of Contents
Gromacs
Initial Setup
In order to use Gromacs append the following lines to your .profile file:
export MODULEPATH=/opt/gridware/applications/gromacs/modules:$MODULEPATH module add gromacs/4.6.1 mpich2/1.5
To complete the setup log out of the cluster and back in again (or just source your .profile file) to update your environment variables.
Example Job Submission Script
Job Submission
Example Expected Output
/app/dokuwiki/data/attic/howto/gromacs.1385126487.txt.gz · Last modified: 2021/12/09 16:42 (external edit)
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 3.0 Unported
