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. | ||
{| class="wikitable sortable" border="1" cellpadding="5" cellspacing="0" | {| class="wikitable sortable" border="1" cellpadding="5" cellspacing="0" | ||
|- | |- | ||
! Computer program !! Focus !! class="unsortable" | Notes !! License | ! Computer program !! Focus !! class="unsortable" | Notes !! License | ||
|- | |- | ||
|[[AMBER -- Assisted Model Building with Energy Refinement | AMBER]] | |[[AMBER -- Assisted Model Building with Energy Refinement | AMBER]] | ||
|[[molecular dynamics]] | |[[molecular dynamics]] | ||
|Assisted Model Building with Energy Refinement | |Assisted Model Building with Energy Refinement | ||
|commercial | |commercial | ||
|- | |- | ||
|[[BOSS]] | |[[BOSS]] | ||
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| '''B'''iochemical and '''O'''rganic '''S'''imulation '''S'''ystem | | '''B'''iochemical and '''O'''rganic '''S'''imulation '''S'''ystem | ||
|commercial | |commercial | ||
|- | |- | ||
|[[CASTEP]] | |[[CASTEP]] | ||
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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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|Molecular simulation package | |Molecular simulation package | ||
|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] | ||
|- | |- | ||
|[[ESPResSo]] | |[[ESPResSo]] | ||
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|'''E'''xtensible '''S'''imulation '''P'''ackage for '''Res'''earch on '''So'''ft matter | |'''E'''xtensible '''S'''imulation '''P'''ackage for '''Res'''earch on '''So'''ft matter | ||
|free | |free | ||
|- | |- | ||
|[[Gaussian]] | |[[Gaussian]] | ||
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|molecular dynamics visualisation | |molecular dynamics visualisation | ||
|free (GNU license) | |free (GNU license) | ||
|- | |- | ||
|[[GROMACS]] | |[[GROMACS]] | ||
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|[[molecular dynamics]] | |[[molecular dynamics]] | ||
|biomolecular systems | |biomolecular systems | ||
|free for academics, fee otherwise | |free for academics, fee otherwise | ||
|- | |- | ||
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| | | | ||
| | | | ||
|- | |- | ||
|[[LAMMPS]] | |[[LAMMPS]] | ||
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|'''MAC'''romolecule '''SIMU'''lation '''S'''oftware | |'''MAC'''romolecule '''SIMU'''lation '''S'''oftware | ||
|free | |free | ||
|- | |- | ||
|[[Materials Studio]] | |[[Materials Studio]] | ||
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|molecular dynamics of mixtures | |molecular dynamics of mixtures | ||
|free (GNU license) | |free (GNU license) | ||
|- | |- | ||
|[[Moldy]] | |[[Moldy]] | ||
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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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|Computational chemistry | |Computational chemistry | ||
|free | |free | ||
|- | |- | ||
|[[ORAC]] | |[[ORAC]] | ||
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| | | | ||
|free | |free | ||
|- | |- | ||
|[[PINY_MD]] | |[[PINY_MD]] | ||
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|molecular graphics | |molecular graphics | ||
|free | |free | ||
|- | |- | ||
|[[RasMol]] | |[[RasMol]] | ||
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|molecular graphics | |molecular graphics | ||
|free source | |free source | ||
|- | |- | ||
|[[SIESTA]] | |[[SIESTA]] | ||
|[[ab initio molecular dynamics]] | |[[ab initio molecular dynamics]] | ||
|'''S'''panish '''I'''nitiative for '''E'''lectronic '''S'''imulations with '''T'''housands of '''A'''toms | |'''S'''panish '''I'''nitiative for '''E'''lectronic '''S'''imulations with '''T'''housands of '''A'''toms | ||
|free for academics, fee otherwise | |free for academics, fee otherwise | ||
|- | |- | ||
|[[SYBYL]] | |[[SYBYL]] | ||
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|commercial | |commercial | ||
|- | |- | ||
|[[TINKER]] | |[[TINKER]] | ||
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|Software tools for molecular design | |Software tools for molecular design | ||
|free source | |free source | ||
|- | |- | ||
|[[VASP]] | |[[VASP]] | ||
|[[ | |[[Ab initio molecular dynamics]] | ||
| | | | ||
| | | | ||
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|Crystalline and molecular structure visualisation | |Crystalline and molecular structure visualisation | ||
|free (General Public License) | |free (General Public License) | ||
|- | |- | ||
|[[X-PLOR]] | |[[X-PLOR]] | ||
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| | | | ||
| | | | ||
|free | |free | ||
|} | |} | ||
[[category: Materials modelling and computer simulation codes]] | [[category: Materials modelling and computer simulation codes]] |