Sep 6, 2011 · Welcome to GROMACS ¶ A free and open-source software suite for high-performance molecular dynamics and output analysis. New to GROMACS: Try the introduction …

Welcome to the GROMACS documentation! ¶ Latest releases ¶ GROMACS 2025 series Documentation for the current version 2025.4 released November 21st, 2025 Documentation …

About GROMACS 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 …

Introduction to Molecular Dynamics ¶ Here we learn step-by-step how to run a molecular dynamics simulation of a small protein in water solution using GROMACS. We will go through …

Welcome to the GROMACS tutorials! ¶ This is the home of the free online GROMACS tutorials. The tutorials are provided as interactive Jupyter notebooks. This is the same content regularly …

Important files ¶ Here is an overview of the most important GROMACS file types that you will encounter. Molecular Topology file (.top) ¶ The molecular topology file is generated by the …

Downloads Release notes Installation guide User guide Short How-To guides Reference Manual gmxapi Python package (Non-)Bonded LIBrary (NB-LIB) API C++ API Developer Guide …

Tutorials and Webinars Tutorials ¶ On the GROMACS tutorial page you find a collection of training resource and free online GROMACS tutorials, provided as interactive Jupyter …

User guide ¶ This guide provides material introducing GROMACS practical advice for making effective use of GROMACS. For getting, building and installing GROMACS, see the …

As ftp ftp://ftp.gromacs.org/gromacs/gromacs-2025.4.tar.gz As https https://ftp.gromacs.org/gromacs/gromacs-2025.4.tar.gz (md5sum …