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. It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions, but since Gromacs is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. Polymers.
Installations
MareNostrum5:Versions:
vllm_torch2.5.1.sif
2024.2
2024.1
2023_plumed-2.9.0
2023.5-plumed_2.9.2
2023.3
2023
2022.5_plumed-2.9.0
2022.5_plumed-2.8.2
2022.3_plumed-2.9.0
2022.3
2022.2
2016.4-double
CTE-AMD:
Versions:
2022.5_plumed
2022.3_plumed
2022.2
2021_plumed
2021.6_plumed
2021.2
2021
2020.3_norocm
2020.3
2020.1
StarLife:
Versions:
2022.3
2021.2
2019.4-plumed
2019.1
2018.2-plumed
2018.0