Editing Materials modelling and computer simulation codes
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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 | 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>. | ||
{| class="wikitable sortable" border="1" cellpadding="5" cellspacing="0" | {| class="wikitable sortable" border="1" cellpadding="5" cellspacing="0" | ||
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|[[Abalone]] | |[[Abalone]] | ||
|[[molecular dynamics]], visualisation | |[[molecular dynamics]], visualisation | ||
| | |biopolimers | ||
|Free | |Free | ||
|- | |- | ||
|[[ACEMD]] | |[[ACEMD]] | ||
|[[molecular dynamics]] | |[[molecular dynamics]] | ||
| | |biopolimers | ||
|commercial | |commercial | ||
|- | |- | ||
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|Assisted Model Building with Energy Refinement | |Assisted Model Building with Energy Refinement | ||
|commercial | |commercial | ||
|- | |- | ||
|[[AVOGADRO]] [http://avogadro.openmolecules.net/wiki/Main_Page] | |[[AVOGADRO]] [http://avogadro.openmolecules.net/wiki/Main_Page] | ||
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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] | ||
|- | |- | ||
|[[DiMol2D]] | |[[DiMol2D]] | ||
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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]] | ||
|[[molecular dynamics]] | |[[molecular dynamics]] | ||
|[[Event-driven molecular dynamics]] | |[[Event-driven molecular dynamics]] | ||
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|[[Gaussian]] | |[[Gaussian]] | ||
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|[[Jmol]] | |[[Jmol]] | ||
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|free | |free | ||
|- | |- | ||
|[[MAPS]] | |[[MAPS]] [http://www.scienomics.com/products/molecular-modeling-platform] | ||
|simulation front-end | |simulation front-end | ||
|'''Ma'''terials '''P'''rocesses and '''S'''imulations | |'''Ma'''terials '''P'''rocesses and '''S'''imulations | ||
|commercial | |commercial | ||
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|Interactive simulations | |Interactive simulations | ||
|free, Open Source | |free, Open Source | ||
|- | |- | ||
|[[Moscito]] | |[[Moscito]] | ||
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| | | | ||
|free (General Public License) | |free (General Public License) | ||
|- | |- | ||
|[[Music]] | |[[Music]] | ||
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| | | | ||
|free | |free | ||
|- | |- | ||
|[[Packmol]] | |[[Packmol]] | ||
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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 | ||
|- | |- | ||
|[[SYBYL]] | |[[SYBYL]] | ||
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|Software tools for molecular design | |Software tools for molecular design | ||
|free source | |free source | ||
|- | |- | ||
|[[UHBD]] | |[[UHBD]] |