Difference between revisions of "GROMACS"
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|Short description=Simulates molecular dynamics | |Short description=Simulates molecular dynamics | ||
|Full description=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. | |Full description=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. | ||
| − | |Homepage URL= | + | |Homepage URL=https://www.gromacs.org |
| − | + | |Version download=https://ftp.gromacs.org/gromacs/gromacs-2023.3.tar.gz | |
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| − | |Version download= | ||
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{{Project license | {{Project license | ||
| − | |License= | + | |License=LGPL-2.1-or-later |
| + | |License copyright=1991- | ||
| + | The GROMACS Authors and the project initiators Erik Lindahl, Berk Hess and David van der Spoel. | ||
|License verified by=Janet Casey | |License verified by=Janet Casey | ||
|License verified date=2004-04-12 | |License verified date=2004-04-12 | ||
| + | }} | ||
| + | {{Software category | ||
| + | |Interface=command-line | ||
| + | |Programming-language=C++ | ||
| + | |Runs-on=Windows, BSD, OS X, GNU/Linux | ||
| + | |Science=chemistry | ||
| + | |Use=science | ||
| + | }} | ||
| + | {{EntryGNU | ||
| + | |Is GNU=No | ||
}} | }} | ||
{{Person | {{Person | ||
| − | |Real name= | + | |Real name=Berk Hess |
| − | |Role= | + | |Role=Project Leader |
| − | |Email= | + | |Email=hess@kth.se |
| − | | | + | }} |
| + | {{Person | ||
| + | |Real name=Erik Lindahl | ||
| + | |Role=Project Leader | ||
| + | |Email=erik@kth.se | ||
}} | }} | ||
{{Person | {{Person | ||
|Real name=See for a complete list | |Real name=See for a complete list | ||
|Role=Contributor | |Role=Contributor | ||
| − | |||
}} | }} | ||
{{Resource | {{Resource | ||
|Resource audience=Help | |Resource audience=Help | ||
| − | |Resource kind= | + | |Resource kind=Forum |
| − | |Resource URL= | + | |Resource URL=http://forums.gromacs.org |
}} | }} | ||
{{Resource | {{Resource | ||
| − | |Resource audience= | + | |Resource audience=GitLab Issues |
| − | |Resource kind= | + | |Resource kind=Bug Tracking |
| − | |Resource URL= | + | |Resource URL=https://gitlab.com/gromacs/gromacs/-/issues |
}} | }} | ||
| − | {{ | + | {{EntryDetails |
| − | | | + | |Is High Priority Project=No |
| − | | | + | |VCS checkout command=git clone https://gitlab.com/gromacs/gromacs.git |
| − | + | |Decommissioned or Obsolete=No | |
| − | + | |Version identifier=2023.3 | |
| − | + | |Version date=2023-10-19 | |
| − | | | + | |Version status=stable |
| − | | | + | |Accepts cryptocurrency donations=No |
| − | | | + | |Test entry=No |
}} | }} | ||
{{Featured}} | {{Featured}} | ||
Revision as of 10:12, 31 December 2023
GROMACS
https://www.gromacs.org
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.
Download
https://gitlab.com/gromacs/gromacs/-/archive/v2023.3/gromacs-v2023.3.tar.gz
version 2023.3
(stable)
released on 19 October 2023
VCS Checkout
git clone https://gitlab.com/gromacs/gromacs.gitCategories
Licensing
License
Verified by
Verified on
Notes
License
Verified by
Janet Casey, Mertgor
Verified on
5 January 2024
Leaders and contributors
| Contact(s) | Role |
|---|---|
| See for a complete list | Contributor |
| Berk Hess | Project Leader |
| Erik Lindahl | Project Leader |
Resources and communication
| Audience | Resource type | URI |
|---|---|---|
| GitLab Issues | Bug Tracking | https://gitlab.com/gromacs/gromacs/-/issues |
| Help | Forum | http://forums.gromacs.org |
Software prerequisites
Permission is granted to copy, distribute and/or modify this document under the terms of the GNU Free Documentation License, Version 1.3 or any later version published by the Free Software Foundation; with no Invariant Sections, no Front-Cover Texts, and no Back-Cover Texts. A copy of the license is included in the page “GNU Free Documentation License”.
The copyright and license notices on this page only apply to the text on this page. Any software or copyright-licenses or other similar notices described in this text has its own copyright notice and license, which can usually be found in the distribution or license text itself.