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GROMACS

GROMACS is a versatile package to perform molecular dynamics, i.e. simulate theNewtonian equations of motion for systems with hundreds to millions ofparticles.This is a CPU only build, containing both MPI and threadMPI binariesfor both single and double precision.It also contains the gmxapi extension for the single precision MPI build.

https://www.gromacs.org

Available modules

The overview below shows which GROMACS installations are available per target architecture in EESSI, ordered based on software version (new to old).

To start using GROMACS, load one of these modules using a module load command like:

module load GROMACS/2024.4-foss-2023b

(This data was automatically generated on Tue, 10 Dec 2024 at 01:48:14 UTC)

aarch64/generic aarch64/neoverse_n1 aarch64/neoverse_v1 x86_64/generic x86_64/amd/zen2 x86_64/amd/zen3 x86_64/amd/zen4 x86_64/intel/haswell x86_64/intel/skylake_avx512
GROMACS/2024.4-foss-2023b x x x x x x x x x
GROMACS/2024.3-foss-2023b x x x x x x x x x
GROMACS/2024.1-foss-2023b x x x x x x x x x

GROMACS/2024.4-foss-2023b

This is a list of extensions included in the module:

gmxapi-0.4.2

GROMACS/2024.3-foss-2023b

This is a list of extensions included in the module:

gmxapi-0.4.2

GROMACS/2024.1-foss-2023b

This is a list of extensions included in the module:

gmxapi-0.5.0