Deprecated: Use of this version of GROMACS is deprecated. More information on our Applications Support and Retention Policy.
There is a newer version of GROMACSGROMACS 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-foss-2020b
To load the module for GROMACS 2021.2-foss-2020b please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):
module load GROMACS/2021.2-foss-2020b
There is a GPU enabled version of this module: GROMACS 2021.2-fosscuda-2020b
BEAR Apps Version
- gmxapi 0.2.0
For more information visit the GROMACS website.
This version of GROMACS has a direct dependency on: foss/2020b networkx/2.5-foss-2020b Python/3.8.6-GCCcore-10.2.0 SciPy-bundle/2020.11-foss-2020b
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 1st June 2021