GROMACS 2026: What's New, How to Cite, and Your First Run

By BioDockify Computational Research Team · September 19, 2026 · Tutorial

GROMACS 2026 explained: release changes, the correct citation format, hardware notes, and a complete first protein-ligand simulation with modern best practices.

Read the complete article with tables, code and references on BioDockify.

Key References

• Abraham, M.J. et al. GROMACS: High performance molecular simulations through multi-level parallelism. J. Chem. Phys. 143, 087101 (2015). DOI: 10.1063/1.4926576
• Bekker, G.-J. et al. GROMACS in the era of heterogeneous computing. Comput. Phys. Commun. 271, 108171 (2022). DOI: 10.1016/j.cpc.2021.108171
• GROMACS release notes and documentation. https://manual.gromacs.org
• Páll, S. et al. Heterogeneous parallelization with GROMACS. J. Chem. Phys. 153, 134110 (2020). DOI: 10.1063/5.0018516

Scope & Limitations

Version-specific features change between minor releases — pin and report your exact version Force-field choice shifts ligand-binding energetics; never mix parameter families in one system