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.

Version: 2021.3 (G100), 2021.7 (LEONARDO) 2022.3(MARCONI, LEONARDO)


Target: all

Official web site:

Related Commands:

module load profile/lifesc
module load gromacs


Help and Documentation:

– Read the documentation with the commands:

module help gromacs
man gromacs
The version 2021.7 on Leonardo is patched with Plumed  2.9.0

– All the gromacs commands and utilites have their own man page installed, for example

man grompp

– The manual is on the web (here) at the original home page.

CINECA consultants can be reached through the addr: