Sep 6, 2011 · Have a look at documentation page to know more how to install and use GROMACS. Do you have any questions, have a look at the user discussions on GROMACS …

Two versions of GROMACS are under active maintenance, the 2022 series and the 2021 series. In the latter, only highly conservative fixes will be made, and only to address issues that affect …

For getting, building and installing GROMACS, see the Installation guide. For background on algorithms and implementations, see the reference manual part of the documentation.

Welcome to the GROMACS documentation! ¶ The complete documentation is also available as a printable PDF here. The documentation for other versions of GROMACS can be found at …

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 …

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 both how to set up the input files, as well as …

This is the same content regularly used in training workshops around GROMACS. You can download the notebooks to run on your own computer, or run them right now in your browser, …

This file contains all information needed to start a simulation with GROMACS. The gmx grompp program processes all input files and generates the run input tpr file.

Downloads ¶ This document was moved to the GROMACS user manual. Please refer to the latest version. Older releases of the source code can be downloaded here.

On the GROMACS tutorial page you find a collection of training resource and free online GROMACS tutorials, provided as interactive Jupyter notebooks. Workshops materials ¶