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.
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|Homepage URL=http://www.gromacs.org
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|Homepage URL=https://www.gromacs.org
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|User level=none
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|Version download=https://gitlab.com/gromacs/gromacs/-/archive/v2023.3/gromacs-v2023.3.tar.gz
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|Computer languages=C
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}}
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|Documentation note=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
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{{Project license
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|Related projects=gdpc,Ghemical,E-CELL_Simulation_Environment
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|License=LGPL-2.1-or-later
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|Keywords=simulation,polymer,molecule,molecular,dynamics,biochemistry,proteins,lipids,bonded,nonbonded
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|License copyright=1991-
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|Version identifier=5.1.4
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https://gitlab.com/gromacs/gromacs/-/blob/main/AUTHORS
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|Version date=2016/09/08
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|License verified by=Janet Casey, Mertgor
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|Version status=stable
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|License verified date=2024-01-05
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|Version download=ftp://ftp.gromacs.org/pub/gromacs/gromacs-5.1.4.tar.gz
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|License note=https://gitlab.com/gromacs/gromacs/-/blob/main/COPYING
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|Last review by=Alejandroindependiente
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}}
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|Last review date=2017/03/15
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{{Software category
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|Submitted by=Database conversion
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|Interface=command-line
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|Submitted date=2011-04-01
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|Programming-language=C++
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|Status=
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|Runs-on=Windows, BSD, OS X, GNU/Linux
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|Science=chemistry
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|Use=science
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}}
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{{EntryGNU
 
|Is GNU=No
 
|Is GNU=No
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|License verified date=2004-04-12
 
 
}}
 
}}
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{{Project license
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{{Person
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|License=GPLv2orlater
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|Real name=Berk Hess
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|License verified by=Janet Casey
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|Role=Project Leader
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|License verified date=2004-04-12
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|Email=hess@kth.se
 
}}
 
}}
 
{{Person
 
{{Person
−
|Real name=David van der Spoel
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|Real name=Erik Lindahl
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|Role=Maintainer
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|Role=Project Leader
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|Email=spoel@gromacs.org
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|Email=erik@kth.se
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|Resource URL=
 
 
}}
 
}}
 
{{Person
 
{{Person
 
|Real name=See for a complete list
 
|Real name=See for a complete list
 
|Role=Contributor
 
|Role=Contributor
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|Resource URL=
 
 
}}
 
}}
 
{{Resource
 
{{Resource
 
|Resource audience=Help
 
|Resource audience=Help
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|Resource kind=E-mail
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|Resource kind=Forum
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|Resource URL=mailto:gmx-announce@gromacs.org
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|Resource URL=http://forums.gromacs.org
 
}}
 
}}
 
{{Resource
 
{{Resource
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|Resource audience=Developer
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|Resource audience=GitLab Issues
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|Resource kind=E-mail
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|Resource kind=Bug Tracking
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|Resource URL=mailto:gmx-developers@gromacs.org
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|Resource URL=https://gitlab.com/gromacs/gromacs/-/issues
 
}}
 
}}
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{{Resource
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{{EntryDetails
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|Resource audience=Support
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|Is High Priority Project=No
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|Resource kind=E-mail
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|VCS checkout command=git clone https://gitlab.com/gromacs/gromacs.git
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|Resource URL=mailto:gmx-users@gromacs.org
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|Decommissioned or Obsolete=No
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}}
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|Version identifier=2023.3
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{{Software category
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|Version date=2023-10-19
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|Interface=command-line, x-window-system
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|Version status=stable
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|Science=chemistry
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|Accepts cryptocurrency donations=No
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|Use=science
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|Test entry=No
 
}}
 
}}
 
{{Featured}}
 
{{Featured}}

Latest revision as of 14:56, 5 January 2024


[edit]

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

Categories





Licensing

License

Verified by

Verified on

Notes

License

LGPL-2.1-or-later

Verified by

Janet Casey, Mertgor

Verified on

5 January 2024

Notes

https://gitlab.com/gromacs/gromacs/-/blob/main/COPYING




Leaders and contributors

Contact(s)Role
See for a complete list Contributor
Berk Hess Project Leader
Erik Lindahl Project Leader


Resources and communication

AudienceResource typeURI
GitLab IssuesBug Trackinghttps://gitlab.com/gromacs/gromacs/-/issues
HelpForumhttp://forums.gromacs.org


Software prerequisites




Entry





"LGPL-2.1-or-later" is not in the list (ACEL, AFL-3.0, AGPL-1.0, AGPL-1.0-or-later, AGPL-3.0, AGPL-3.0-or-later, AGPL-3.0-or-later-with-exception, AGPL-3.0-with-exception, AGPLv1orlater, AGPLv3, ...) of allowed values for the "License" property.






"Project Leader" is not in the list (Maintainer, Contributor, Developer, Sponsor, Unknown) of allowed values for the "Role" property.



"Project Leader" is not in the list (Maintainer, Contributor, Developer, Sponsor, Unknown) of allowed values for the "Role" property.







"GitLab Issues" is not in the list (General, Help, Bug Tracking, Support, Developer) of allowed values for the "Resource audience" property.



Property "Submitted by" (as page type) with input value "{{{Submitted by}}}" contains invalid characters or is incomplete and therefore can cause unexpected results during a query or annotation process. "{{{Submitted date}}}" contains an extrinsic dash or other characters that are invalid for a date interpretation.








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.

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