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 binaries for both single and double precision.

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

homepage: https://www.gromacs.org

Available installations¶

Extensions¶

Overview of extensions included in GROMACS installations

gmxapi¶