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. This is a CPU only build, containing both MPI and threadMPI builds for both single and double precision. It also contains the gmxapi extension for the single precision MPI build.
homepage: https://www.gromacs.org
| version | versionsuffix | toolchain |
|---|---|---|
2021 |
foss/2020b |
|
2021 |
fosscuda/2020b |
|
2021.2 |
fosscuda/2020b |
|
2021.3 |
-CUDA-11.3.1-PLUMED-2.7.2 |
foss/2021a |
2021.3 |
-CUDA-11.3.1 |
foss/2021a |
2021.3 |
-PLUMED-2.7.2 |
foss/2021a |
2021.3 |
foss/2021a |
|
2021.5 |
-CUDA-11.4.1-PLUMED-2.8.0 |
foss/2021b |
2021.5 |
-CUDA-11.4.1 |
foss/2021b |
2021.5 |
-PLUMED-2.8.0 |
foss/2021b |
2021.5 |
foss/2021b |
|
2023.1 |
-CUDA-11.7.0 |
foss/2022a |
2023.1 |
foss/2022a |
|
2023.3 |
-CUDA-11.7.0 |
foss/2022a |
2023.3 |
foss/2022a |
|
2023.3 |
-CUDA-12.1.1-PLUMED-2.9.0 |
foss/2023a |
2023.3 |
-PLUMED-2.9.0 |
foss/2023a |
2023.3 |
foss/2023a |
|
2023.4 |
foss/2023a |
|
2024.1 |
foss/2023b |
|
2024.3 |
-PLUMED-2.9.2 |
foss/2023b |
2024.3 |
foss/2023b |
|
2024.4 |
-CUDA-12.4.0-PLUMED-2.9.2 |
foss/2023b |
2024.4 |
-CUDA-12.4.0 |
foss/2023b |
2024.4 |
-PLUMED-2.9.2 |
foss/2023b |
2024.4 |
foss/2023b |
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