GROMACS

Introduction

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.

It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.

Installed version

These versions are installed and and currently available ...

... on envirnoment hpc-uniol-env:

• GROMACS/5.1.4-intel-2016b-mt

... on environment hpc-env/8.3:

• GROMACS/2021.5-fosscuda-2022.07

Using GROMACS on the HPC Cluster

If you want to use GROMACS, you have to load the corresponding module first. You can do that by using the command:

module load GROMACS

Documentation

The full documentation of GROMACS can be found here.

GROMACS Papers can be found here.