GROMACS

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GROMACS - Simulates molecular dynamics

GROMACS simulates molecular dynamics. It is primarily designed for biochemical molecules like proteins and lipids that have many complicated bonded interactions, but since it is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) it is also used for research on non-biological systems, e.g. polymers.

GROMACS is user-friendly, with topologies, parameter files, and error messages written in clear text format. There is a lot of consistency checking, but no scripting language: all programs use a simple interface with command line options for input and output files.

Obtaining

Web page http://www.gromacs.org
Source tarball ftp://ftp.gromacs.org/pub/gromacs/gromacs-3.2.1.tar.gz
Version 3.2.1 (stable) released on 2004-03-01

Licensed under The GNU General Public License, Version 2 or later.

This is not a GNU package.

Documentation

User reference manual available in PDF format from ftp://ftp.gromacs.org/pub/manual/3.2/manual-3.2.pdf; User guide available in HTML format from http://www.gromacs.org/documentation/reference_3.2/online.html; User FAQ available in HTML format from http://www.gromacs.org/faq/index.php

Support contacts

Announce List	<[email protected]> http://www.gromacs.org/mailing_lists/announce.php
Help List	<[email protected]> http://www.gromacs.org/mailing_lists/users.php
Developer List	<[email protected]> http://www.gromacs.org/mailing_lists/developers.php

Project contacts

Maintainers	David van der Spoel <[email protected]>
Developers	Berk Hess <[email protected]> Erik Lindahl <[email protected]> David van der Spoel <[email protected]>
Contributors	See for a complete list
Sponsors	University of Groningen, The Netherlands

Related information

Interfaces	command line, X Window System
Source languages	C
Related programs	gdpc, E-CELL Simulation Environment, Ghemical

Entry information

License verified by	Janet Casey <[email protected]> on 2004-04-12
Entry compiled by	Janet Casey <[email protected]>

Categories

Top > All Packages in Directory
Top > Science > Chemistry

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