GROMACS-2021

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.

Project Homepage: GROMACS

Usage:

module load GROMACS/2021-foss-2020b-CUDA-11.1.1-PLUMED-2.7.2