GROMACS 2023.3-foss-2022aGROMACS 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 2023.3-foss-2022a
To load the module for GROMACS 2023.3-foss-2022a please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):
module load bear-apps/2022a
module load GROMACS/2023.3-foss-2022a
BEAR Apps Version
The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.
- gmxapi 0.4.2
For more information visit the GROMACS website.
Last modified on 14th November 2023