GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
Software Category: chem

For detailed information, visit the GROMACS website.

Available Versions

To find the available versions and learn how to load them, run:

module spider gromacs

The output of the command shows the available GROMACS module versions.

For detailed information about a particular GROMACS module, including how to load the module, run the module spider command with the module’s full version label. For example:

module spider gromacs/5.1.2
ModuleVersion Module Load Command
gromacs5.1.2 module load intel/18.0 intelmpi/18.0 gromacs/5.1.2
gromacs5.1.2 module load intel/20.0 intelmpi/20.0 gromacs/5.1.2