GROMACS

High-performance molecular dynamics engine for biomolecules, soft matter, polymers, interfaces, liquids, and molecular materials, with extensive CPU/GPU acceleration and analysis tooling.

Citation: GROMACS. Materials science software/tool. https://www.gromacs.org/

Acknowledgement: Curated by MaterialsAtlas Open Resources from official project pages, documentation, community usage, and common computational/experimental materials workflows.