GROMACS

Drug Discovery
Structural Biology
Molecular Modeling and Simulation

Software Description

1

Info

Module Name

gromacs

Last Updated On

11/14/2023

Support Level

Primary Support

Software Access Level

Open Access

Home Page

http://www.gromacs.org

Documentation

Software Description

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 and lipids 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.

General Linux

To load this module for use in a Linux environment, you can run the command:

module load gromacs

Depending on where you are working, there may be more than one version of gromacs available. To see which modules are available for loading you can run:

module avail gromacs

Agate Modules

Default

2019.1-thread-double

Other Modules

2019.1-impi-double, 2019.1-ompi-double, 2019.1-ompi-gpu, 2019.1-thread-double, 4.6.7-intel-oneapi-mpi-2021.3.0-gcc-13.1.0-tfomo24, 4.6.7-openmpi-4.1.5-gcc-7.2.0-5korips, 4.6.7-openmpi-4.1.5-gcc-8.2.0-5rls3dt, 2016.08.19_gpu, 2016.4, 2019.1-impi-double, 2019.1-ompi-double, 2019.1-ompi-gpu, 2019.1-ompi-gpu-rebuild, 2019.1-thread-double, 2019.6-ompi-gpu-plumed, 2022-ompi-double, 2022-ompi-gpu, 4.5.3-serial-dssp2.0.3, 4.6.3-impi-double, 4.6.3-ompi-double, 5.0.0-impi-dssp2.0.3, 5.0.0-impi-single, 5.0.0-serial-dssp2.0.3

Mangi Modules

Default

4.6.7-openmpi-4.1.5-gcc-8.2.0-5rls3dt

Other Modules

4.6.7-intel-oneapi-mpi-2021.3.0-gcc-13.1.0-tfomo24, 4.6.7-openmpi-4.1.5-gcc-7.2.0-5korips, 4.6.7-openmpi-4.1.5-gcc-8.2.0-5rls3dt, 2016.08.19_gpu, 2016.4, 2019.1-impi-double, 2019.1-ompi-double, 2019.1-ompi-gpu, 2019.1-ompi-gpu-rebuild, 2019.1-thread-double, 2019.6-ompi-gpu-plumed, 2022-ompi-double, 2022-ompi-gpu, 4.5.3-serial-dssp2.0.3, 4.6.3-impi-double, 4.6.3-ompi-double, 5.0.0-impi-dssp2.0.3, 5.0.0-impi-single, 5.0.0-serial-dssp2.0.3

Mesabi Modules

Default

2019.1-thread-double

Other Modules

2019.1-impi-double, 2019.1-ompi-double, 2019.1-ompi-gpu, 2019.1-thread-double, 4.6.7-intel-oneapi-mpi-2021.3.0-gcc-13.1.0-tfomo24, 4.6.7-openmpi-4.1.5-gcc-7.2.0-5korips, 4.6.7-openmpi-4.1.5-gcc-8.2.0-5rls3dt, 2016.08.19_gpu, 2016.4, 2019.1-impi-double, 2019.1-ompi-double, 2019.1-ompi-gpu, 2019.1-ompi-gpu-rebuild, 2019.1-thread-double, 2019.6-ompi-gpu-plumed, 2022-ompi-double, 2022-ompi-gpu, 4.5.3-serial-dssp2.0.3, 4.6.3-impi-double, 4.6.3-ompi-double, 5.0.0-impi-dssp2.0.3, 5.0.0-impi-single, 5.0.0-serial-dssp2.0.3