Attention

GPU users: GPU nodes run EL9, while this documentation still reflects the EL7 software stack.

Run module avail on an EL9 login node, or within an interactive session on the relevant GPU type, to see the software available.

The documentation will be updated once all nodes have migrated to EL9.

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.

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/2021-foss-2020b
module load GROMACS/2019.3-foss-2019b

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