Gromacs

Gromacs is a molecular dynamics package initially developed in the Biophysical Chemistry department of University of Groningen. It runs on CPUs and GPUs, and is one of the fastest packages available.

More information can be found at http://www.gromacs.org/ or the Wikipedia page (https://en.wikipedia.org/wiki/GROMACS)

Versions

The current versions installed are:

2019.4 (default)

Loading the module

To load the module:

module load apps/gromacs/2019.4-float-gcc7.3.0-cuda10.1