3.13. GROMACS

3.13.1. About

GROMACS - Groningen MAchine for Chemical Simulation - is a software suite meant for molecular dynamics simulation.

The version of GROMACS included with the distribution is version 4.0.5. It is available at http://www.gromacs.org under the GNU General Public Licence v2.0.

3.13.2. Usage

GROMACS is setup in /opt/bio/gromacs directory. The version included in this distribution is compiled with mpi support. OpenMPI v1.3.3 is used as the MPI library.

To get more help on using GROMACS, please refer to the following resources:

• GROMACS Home Page

• GROMACS Documentation

• GROMACS Online Reference Manual

• GROMACS FAQ

• Tutorials available on your machines at /opt/bio/gromacs/share/tutor