GROMACS¶
Description¶
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¶
- Homepage: http://www.gromacs.org
Availability¶
| Module | NIC5 | Hercules2 | Dragon2 | Lemaitre3 | Dragon1 |
|---|---|---|---|---|---|
| GROMACS/2016-foss-2016b-mt | ✓ | ||||
| GROMACS/2016.5-intel-2018a | ✓ | ||||
| GROMACS/2018.3-foss-2018b | ✓ | ||||
| GROMACS/2018.6-fosscuda-2018b | ✓ | ||||
| GROMACS/2019-fosscuda-2018b | ✓ | ✓ | |||
| GROMACS/2020-foss-2019b | ✓ | ✓ | ✓ | ||
| GROMACS/2020.3-fosscuda-2019b | ✓ | ||||
| GROMACS/2020.4-foss-2020a-Python-3.8.2 | ✓ | ||||
| GROMACS/2020.5-fosscuda-2020a-Python-3.8.2 | ✓ | ||||
| GROMACS/2020.5-fosscuda-2020a-Python-3.8.2-AVX2_256 | ✓ | ||||
| GROMACS/2021.2-fosscuda-2020b | ✓ | ||||
| GROMACS/2021.3-foss-2021a | ✓ | ✓ | ✓ | ||
| GROMACS/2021.3-foss-2021a-CUDA-11.3.1 | ✓ | ||||
| GROMACS/2021.3-foss-2021a-PLUMED-2.7.2 | ✓ | ||||
| GROMACS/2021.5-foss-2021b | ✓ | ✓ | |||
| GROMACS/2021.5-foss-2021b-CUDA-11.4.1 | ✓ | ||||
| GROMACS/2023.1-foss-2022a | ✓ | ||||
| GROMACS/2024.1-foss-2023b | ✓ |