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.
homepage: http://www.gromacs.org
| version | versionsuffix | toolchain |
|---|---|---|
2016 |
-hybrid |
foss/2016b |
2016 |
-mt |
foss/2016b |
2016.1 |
-PLUMED |
foss/2017a |
2016.2 |
foss/2017a |
|
2016.3 |
-GPU-enabled |
foss/2016b |
2016.3 |
foss/2017a |
|
2016.3 |
intel/2017a |
|
2016.4 |
foss/2017b |
|
2016.4 |
fosscuda/2017b |
|
2016.4 |
giolf/2017b |
|
2016.4 |
intel/2017a |
|
2016.4 |
intel/2017b |
|
2016.4 |
intelcuda/2017b |
|
2016.5 |
intel/2018a |
|
2018 |
foss/2018a |
|
2018.1 |
-PLUMED |
foss/2018b |
2018.2 |
foss/2017b |
|
2018.2 |
foss/2018b |
|
2018.2 |
fosscuda/2017b |
|
2018.2 |
fosscuda/2018b |
|
2018.2 |
intel/2017b |
|
2018.2 |
intelcuda/2017b |
|
2018.3 |
foss/2018b |
|
2018.3 |
fosscuda/2018b |
|
2018.4 |
-PLUMED-2.5.0 |
foss/2018b |
2018.4 |
-PLUMED-2.5.0 |
fosscuda/2018b |
2019 |
foss/2018b |
|
2019 |
fosscuda/2018b |
|
2019.2 |
fosscuda/2019a |
|
2019.3 |
foss/2019a |
|
2019.3 |
foss/2019b |
|
2019.3 |
fosscuda/2019a |
|
2019.3 |
fosscuda/2019b |
|
2019.4 |
-PLUMED-2.5.4 |
foss/2019b |
2019.4 |
foss/2019b |
|
2019.4 |
-PLUMED-2.5.4 |
fosscuda/2019b |
2019.4 |
fosscuda/2019b |
|
2019.6 |
fosscuda/2019b |
|
2020 |
foss/2019b |
|
2020 |
fosscuda/2019b |
|
2020.1 |
-Python-3.8.2 |
foss/2020a |
2020.3 |
fosscuda/2019b |
|
2020.4 |
-Python-3.8.2 |
foss/2020a |
2020.5 |
-Python-3.8.2 |
fosscuda/2020a |
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 |
|
2024.1 |
foss/2023b |
|
5.1.2 |
-hybrid |
foss/2016a |
5.1.2 |
-mt |
foss/2016a |
5.1.2 |
-hybrid-dp |
intel/2016a |
5.1.2 |
-hybrid |
intel/2016a |
5.1.4 |
-hybrid |
foss/2016b |
5.1.4 |
-mt |
foss/2016b |
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