Preface and Disclaimer

GROMACS - 2022.5

Current Contributors: Mark Abraham, Andrey Alekseenko, Cathrine Bergh, Christian Blau, Eliane Briand, Kevin Boyd, Oliver Fleetwood, Stefan Fleischmann, Vytas Gapsys, Gaurav Garg, Gilles Gouaillardet, Alan Gray, Victor Holanda, M. Eric Irrgang, Joe Jordan, Christoph Junghans, Prashanth Kanduri, Sebastian Kehl, Sebastian Keller, Carsten Kutzner, Magnus Lundborg, Pascal Merz, Dmitry Morozov, Szilard Pall, Roland Schulz, Michael Shirts, David van der Spoel, Alessandra Villa, Sebastian Wingbermuehle, Artem Zhmurov

Previous Contributors: Emile Apol, Rossen Apostolov, James Barnett, Herman J.C. Berendsen, Par Bjelkmar, Viacheslav Bolnykh, Aldert van Buuren, Carlo Camilloni, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Bert de Groot, Anca Hamuraru, Vincent Hindriksen, Aleksei Iupinov, Dimitrios Karkoulis, Peter Kasson, Jiri Kraus, Per Larsson, Justin A. Lemkul, Viveca Lindahl, Erik Marklund, Pieter Meulenhoff, Vedran Miletic, Teemu Murtola, Sander Pronk, Alexey Shvetsov, Alfons Sijbers, Peter Tieleman, Jon Vincent, Teemu Virolainen, Christian Wennberg, Maarten Wolf

Project leaders: Paul Bauer, Berk Hess, Erik Lindahl

© 1991 – 2000:

Department of Biophysical Chemistry, University of Groningen. Nijenborgh 4, 9747 AG Groningen, The Netherlands.

© 2001 – 2023:

The GROMACS development teams at the Royal Institute of Technology and Uppsala University, Sweden.

This manual is not complete and has no pretension to be so due to lack of time of the contributors – our first priority is to improve the software. It is worked on continuously, which in some cases might mean the information is not entirely correct.

Comments on form and content are welcome, please send them to one of the mailing lists (see our webpage or this section on how to contribute), or open an issue on our issue tracker. Corrections can also be made in the GROMACS git source repository and uploaded to the GROMACS GitLab.

We release an updated version of the manual whenever we release a new version of the software, so in general it is a good idea to use a manual with the same major and minor release number as your GROMACS installation.

Citation information

Please reference this documentation as https://doi.org/10.5281/zenodo.7586765.

However, we prefer that you cite (some of) the GROMACS papers:

• Bekker et al. (1993)

• Berendsen et al. (1995)

• Lindahl et al. (2001)

• van der Spoel at al. (2005)

• Hess et al. (2008)

• Pronk et al. (2013)

• Pall et al. (2015)

• Abraham et al. (2015)

when you publish your results. Any future development depends on academic research grants, since the package is distributed as free software!

GROMACS is Free Software

The entire GROMACS package is available under the GNU Lesser General Public License (LGPL), version 2.1. This means it’s free as in free speech, not just that you can use it without paying us money. You can redistribute GROMACS and/or modify it under the terms of the LGPL as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. For details, check the COPYING file in the source code or consult this page.

The GROMACS source code and selected set of binary packages are available on our homepage, www.gromacs.org. Have fun.