GROMACS 2021.2-fosscuda-2020a-Python-3.8.2

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 2021.2-fosscuda-2020a-Python-3.8.2

To load the module for GROMACS 2021.2-fosscuda-2020a-Python-3.8.2 please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):

module load GROMACS/2021.2-fosscuda-2020a-Python-3.8.2

BEAR Apps Version

2019a

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/2020a networkx/2.4-fosscuda-2020a-Python-3.8.2 Python/3.8.2-GCCcore-9.3.0 SciPy-bundle/2020.03-fosscuda-2020a-Python-3.8.2

Other Versions

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

Last modified on 19th October 2021