Materials modelling and computer simulation codes - Revision history

Carl McBride: Added DeePMD-kit

2020-06-05T06:53:00Z

Added DeePMD-kit

← Older revision		Revision as of 08:53, 5 June 2020
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	\|Computational chemistry		\|Computational chemistry
	\|free with [http://www.theochem.kth.se/dalton/ license]		\|free with [http://www.theochem.kth.se/dalton/ license]
			\|-
			\|[[DeePMD-kit]] [http://www.deepmd.org/]
			\|[[molecular dynamics]]
			\| deep learning based modelling of interatomic potential energy and force field and to perform MD
			\| GNU Lesser General Public License v3.0
	\|-		\|-
	\|[[Desmond]]		\|[[Desmond]]

2019-01-22T20:28:02Z

← Older revision		Revision as of 22:28, 22 January 2019
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	\|[[Abalone]]		\|[[Abalone]]
	\|[[molecular dynamics]], visualisation		\|[[molecular dynamics]], visualisation
	\|~~biopolimers~~		\|biopolymers
	\|Free		\|Free
	\|-		\|-
	\|[[ACEMD]]		\|[[ACEMD]]
	\|[[molecular dynamics]]		\|[[molecular dynamics]]
	\|~~biopolimers~~		\|biopolymers
	\|commercial		\|commercial
	\|-		\|-

2018-04-17T09:36:14Z

Added mention of visualisation

← Older revision		Revision as of 11:36, 17 April 2018
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	The following is a sortable list (to change sort criteria click on the square icon next to the column title) of software for use in materials modelling ~~and~~ computer simulation. The use of simulation software whose source code you have access to (for example, Open Source, or GNU General Public License) is a fundamental tenet of good practice, and is highly recommended <ref>[http://dx.doi.org/10.1063/1.476021 Wilfred F. van Gunsteren, and Alan E. Mark "Validation of molecular dynamics simulation", Journal of Chemical Physics '''108''' pp. 6109-6116 (1998)]</ref>.		The following is a sortable list (to change sort criteria click on the square icon next to the column title) of software for use in materials modelling, computer simulation and/or visualisation. ''The use of simulation software whose source code you have access to (for example, Open Source, or GNU General Public License) is a fundamental tenet of good practice, and is highly recommended'' <ref>[http://dx.doi.org/10.1063/1.476021 Wilfred F. van Gunsteren, and Alan E. Mark "Validation of molecular dynamics simulation", Journal of Chemical Physics '''108''' pp. 6109-6116 (1998)]</ref>.
	{\| class="wikitable sortable" border="1" cellpadding="5" cellspacing="0"		{\| class="wikitable sortable" border="1" cellpadding="5" cellspacing="0"
	\|-		\|-

2018-04-12T13:52:05Z

Added GALAMOST

← Older revision		Revision as of 15:52, 12 April 2018
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	\|		\|
	\|		\|
			\|-
			\|[[GALAMOST]]
			\|[[molecular dynamics]]
			\|GPU-Accelerated Large-Scale Molecular Simulation Toolkit
			\|free (GNU license)
	\|-		\|-
	\|[[Gaussian]]		\|[[Gaussian]]

2018-02-26T14:41:13Z

Added iRASPA

2018-02-12T15:52:38Z

Added SSAGES

← Older revision		Revision as of 17:52, 12 February 2018
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	\|'''S'''imple '''M'''olecular '''M'''echanics for '''P'''roteins		\|'''S'''imple '''M'''olecular '''M'''echanics for '''P'''roteins
	\|free (General Public License) with restrictions		\|free (General Public License) with restrictions
			\|-
			\|[[SSAGES]]
			\|[[Ensembles in thermostatistics \| Ensemble]] simulations
			\|'''S'''oftware '''S'''uite for '''A'''dvanced '''G'''eneralized '''E'''nsemble '''S'''imulations
			\|\|free (GNU / GitHub)
	\|-		\|-
	\|[[SYBYL]]		\|[[SYBYL]]

2017-10-16T14:16:24Z

Added a link to ms2

← Older revision		Revision as of 16:16, 16 October 2017
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	\|		\|
	\|free (General Public License)		\|free (General Public License)
			\|-
			\|[[ms2]]
			\|[[Molecular dynamics]], [[Monte Carlo]], [[Green-Kubo relations \| Green-Kubo]] formalism
			\|various classical ensembles
			\|CPC Program Library
	\|-		\|-
	\|[[Music]]		\|[[Music]]

2017-10-02T13:27:57Z

Changed internal link destination

← Older revision		Revision as of 15:27, 2 October 2017
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	\|free source with [http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/Registration.shtml academic license]		\|free source with [http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/Registration.shtml academic license]
	\|-		\|-
	\|[[~~DYNAMO~~]]		\|[[DynamO]]
	\|[[molecular dynamics]]		\|[[molecular dynamics]]
	\|[[Event-driven molecular dynamics]]		\|[[Event-driven molecular dynamics]]

2016-12-01T11:49:17Z

Added Assemble! to list

← Older revision		Revision as of 13:49, 1 December 2016
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	\|Assisted Model Building with Energy Refinement		\|Assisted Model Building with Energy Refinement
	\|commercial		\|commercial
			\|-
			\|[[Assemble!]]
			\|configuration preparation
			\|preparation of molecular dynamics simulations of polymeric systems
			\|[http://www.sciencedirect.com/science/journal/00104655 Computer Physics Communications] library
	\|-		\|-
	\|[[AVOGADRO]] [http://avogadro.openmolecules.net/wiki/Main_Page]		\|[[AVOGADRO]] [http://avogadro.openmolecules.net/wiki/Main_Page]

2016-11-21T08:26:43Z

← Older revision		Revision as of 10:26, 21 November 2016
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	\|free		\|free
	\|-		\|-
	\|[[MAPS]~~] [http://www.scienomics.com/software/~~]		\|[[MAPS]]
	\|simulation front-end		\|simulation front-end, various
	\|'''Ma'''terials '''P'''rocesses and '''S'''imulations		\|'''Ma'''terials '''P'''rocesses and '''S'''imulations
	\|commercial		\|commercial