GROMACS 2021.3-foss-2021a-CUDA-11.3.1GROMACS 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-CUDA-11.3.1
To load the module for GROMACS 2021.3-foss-2021a-CUDA-11.3.1 please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):
module load GROMACS/2021.3-foss-2021a-CUDA-11.3.1
There is a CPU version of this module: GROMACS 2021.3-foss-2021a
BEAR Apps Version
- gmxapi 0.2.0
For more information visit the GROMACS website.
This version of GROMACS has a direct dependency on: CUDA/11.3.1 foss/2021a networkx/2.5.1-foss-2021a Python/3.9.5-GCCcore-10.3.0 SciPy-bundle/2021.05-foss-2021a
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