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