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:
(This data was automatically generated on Thu, 12 Sep 2024 at 12:39:49 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/2024.1-foss-2023b | x | x | x | x | x | x | x | x | x |
GROMACS/2024.1-foss-2023b¶
This is a list of extensions included in the module:
gmxapi-0.5.0