GROMACS

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.

More Information

For more information visit the GROMACS website.

Available Versions

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

Version	BEAR Apps Version
2023.3-foss-2022a-CUDA-11.7.0	2022a
2023.3-foss-2022a	2022a
2021.3-foss-2021a-CUDA-11.3.1-PLUMED-2.7.2	2021a
2021.3-foss-2021a-CUDA-11.3.1	2021a
2021.3-foss-2021a	2021a
2021.2-iomkl-2020b	2020b
2021.2-foss-2020b	2020b
2019.6-foss-2019b	2019b
2019.2-foss-2019a-PLUMED	2019a
2018.4-foss-2018b-PLUMED-tMPI	2018b
2018.4-foss-2018b-PLUMED	2018b
2018.4-foss-2018b	2018b
2018.3-foss-2018b	2018b