gromacs/2022.3: perform molecular dynamics
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| Versions | Prerequisites |
|---|---|
| 2022.3 | cuda/11.6 openmpi/4.1.0 gcc/11.2.0 |
| 2022.5 | cuda/11.6 openmpi/4.1.0 gcc/11.2.0 python/3.9.9 |
| 2024 | cuda/11.8 openblas openmpi/4.1.0 gcc/11.2.0 python/3.9.9 |