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. More info on GROMACS can be found at http://www.gromacs.org/

NGC Catalog¶

https://ngc.nvidia.com/catalog/containers/hpc:gromacs

Available Versions on RCAC Clusters¶

Cluster	Versions
ANVIL	2020.2, 2021, 2021.3
GAUTSCHI	2023.2
GILBRETH	2018.2, 2020.2, 2021, 2021.3, 2023.2
SCHOLAR	2018.2, 2020.2, 2021, 2021.3

Module¶

You can load the container module by:

module load ngc
module load gromacs

Note for using gromacs

Run module spider gromacs beforehand to check available versions and any prerequisite modules.