gromacs¶

Description¶

GROMACS is a molecular dynamics application designed to simulate Newtonian equations of motion for systems with hundreds to millions of particles. GROMACS is designed to simulate biochemical molecules like proteins, lipids, and nucleic acids that have a lot of complicated bonded interactions.

Homepage¶

https://www.gromacs.org

Available Versions on RCAC Clusters¶

Cluster	Versions
BELL	2020.3, 2021.1.amd1, 2022.3.amd1
NEGISHI	2020.3, 2022.3.amd1

Module¶

You can load the container module by:

module load rocmcontainers
module load gromacs