Preface and Disclaimer

GROMACS - 2020.3

Contributions from:

Emile Apol, Rossen Apostolov, Paul Bauer, Herman J.C. Berendsen, Pär Bjelkmar, Christian Blau, Viacheslav Bolnykh, Kevin Boyd, Aldert van Buuren, Rudi van Drunen, Anton Feenstra, Gerrit Groenhof, Anca Hamuraru, Vincent Hindriksen, M. Eric Irrgang, Aleksei Iupinov, Christoph Junghans, Joe Jordan, Dimitrios Karkoulis, Peter Kasson, Jiri Kraus, Carsten Kutzner, Per Larsson, Justin A. Lemkul, Viveca Lindahl, Magnus Lundborg, Erik Marklund,Pascal Merz, Pieter Meulenhoff, Teemu Murtola, Szilárd Páll, Sander Pronk, Roland Schulz, Michael Shirts, Alexey Shvetsov, Alfons Sijbers, Peter Tieleman, Teemu Virolainen, Christian Wennberg, Maarten Wolf, and Artem Zhmurov.

Mark Abraham, Berk Hess, David van der Spoel, and Erik Lindahl.

© 1991 – 2000:

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

© 2001 – 2020:

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 redmine. Corrections can also be made in the GROMACS git source repository and uploaded to the GROMACS gerrit.

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.3923644.

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.