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, and is a community-driven project. Contributions are welcome in many forms, including improvements to documentation, patches to fix bugs, advice on the forums, bug reports that let us reproduce the issue, and new functionality. See the Development page and Report an issue.

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 and fluid dynamics.

Builds of GROMACS on the Broadwell and Knights Landing Processors are available on the LCRDC servers.  The folders /soft/gromacs/2022.1/example/bdw and /soft/gromacs/2022.1/example/knl have scripts, input, output, and logs for an example calculation run on the Broadwell and Knights Landing processors, respectively.

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