Attention

Following the recent operating system upgrade, software listings and module load commands now reflect the upgraded system. Some examples and notices are still being updated and may contain outdated guidance.

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 GPU enabled build, containing both MPI and threadMPI binaries.

It also contains the gmxapi extension for the single precision MPI build.

Note

This is an autogenerated page, more detail including examples may be available for this package. Please see the first section of Software on Stanage

After connecting to Stanage (see Establishing a SSH connection), start an interactive session with the following command:

srun --pty bash -i

A version of GROMACS can then be made available with one of the following:

module load GROMACS/2026.2-foss-2025b-CUDA-12.9.1
module load GROMACS/2025.3-foss-2025b

Notes

GROMACS was installed using Easybuild, build details can be found in $EBROOTGROMACS/easybuild with a given module loaded.

Direct dependencies for latest version of GROMACS