GROMACS 2021.3-foss-2021a

Unsupported: Use of this version of GROMACS is not supported. More information on our Applications Support and Retention Policy.

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.

Accessing GROMACS 2021.3-foss-2021a

To load the module for GROMACS 2021.3-foss-2021a please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load bear-apps-unsupported/handbuilt/2019
module load GROMACS/2021.3-foss-2021a

There is a GPU enabled version of this module: GROMACS 2021.3-foss-2021a-CUDA-11.3.1

BEAR Apps Version

2019h

Extensions

  • gmxapi 0.2.0

More Information

For more information visit the GROMACS website.

Dependencies

This version of GROMACS has a direct dependency on: foss/2021a networkx/2.5.1-foss-2021a Python/3.9.5-GCCcore-10.3.0 SciPy-bundle/2021.05-foss-2021a

Other Versions

These versions of GROMACS are available on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 13th January 2022