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 | ✓ |