Gromacs

GROningen MAchine for Chemical Simulations; molecular dynamics.

Preparing the working environment

module load gromacs/gromacs-2016 
gromacsInit

Executables

gmx
mdrun_mpi

Usage instructions for the cluster

Task examples available here:

/opt/exp_soft/user_info/gromacs

GROMACS tutorial: http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/lysozyme/index.html