GROMACS 2021.2-fosscuda-2020b

There is a newer install of GROMACS

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. This is a GPU enabled build, containing both MPI and threadMPI builds. It also contains the gmxapi extension for the single precision MPI build.

Accessing GROMACS 2021.2-fosscuda-2020b

To load the module for GROMACS 2021.2-fosscuda-2020b please use this command on Baskerville:

📋 module load bask-apps/live
module load GROMACS/2021.2-fosscuda-2020b

Bask Apps Env

live

Extensions

• gmxapi 0.2.0

More Information

For more information visit the GROMACS website.

Dependencies

This version of GROMACS has a direct dependency on: fosscuda/2020b networkx/2.5-fosscuda-2020b Python/3.8.6-GCCcore-10.2.0 SciPy-bundle/2020.11-fosscuda-2020b

Other Versions

These versions of GROMACS are available on Baskerville. These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 9th July 2021