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

More Information

For more information visit the GROMACS website.

Available Versions

These versions of GROMACS are available on Baskerville. These will be retained in accordance with our Applications Support and Retention Policy.