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" | ||
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! Computer program !! Focus !! class="unsortable" | Notes !! License | ! Computer program !! Focus !! class="unsortable" | Notes !! License | ||
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|[[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 | ||
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|[[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 | ||
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|[[CASTEP]] | |[[CASTEP]] | ||
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|'''C'''hemistry at '''HAR'''vard '''M'''olecular '''M'''echanics | |'''C'''hemistry at '''HAR'''vard '''M'''olecular '''M'''echanics | ||
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|[[CPMD]] | |[[CPMD]] | ||
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|'''C'''arr-'''P'''arrinello '''M'''olecular '''D'''ynamics | |'''C'''arr-'''P'''arrinello '''M'''olecular '''D'''ynamics | ||
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|[[Dalton]] | |[[Dalton]] | ||
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|Computational chemistry | |Computational chemistry | ||
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|[[DiMol2D]] | |[[DiMol2D]] | ||
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|[[DL_MESO]] | |[[DL_MESO]] | ||
|[[ | |[[Dissipative particle dynamics]] | ||
|Mesoscale simulation package | |Mesoscale simulation package | ||
|free source with [http://www.cse.scitech.ac.uk/ccg/software/DL_MESO/Registration.shtml academic license] | |free source with [http://www.cse.scitech.ac.uk/ccg/software/DL_MESO/Registration.shtml academic license] | ||
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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] | ||
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|[[ | |[[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 | ||
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|[[ | |[[Gaussian]] | ||
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|Computational chemistry | |||
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|[[gdpc]] | |[[gdpc]] | ||
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|molecular dynamics visualisation | |molecular dynamics visualisation | ||
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|[[GROMACS]] | |[[GROMACS]] | ||
|[[molecular dynamics]] | |[[Molecular dynamics |Classical molecular dynamics]] | ||
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|[[GROMOS]] | |[[GROMOS]] | ||
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|[[HOOMD]] | |[[HOOMD]] | ||
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|'''H'''ighly '''O'''ptimized '''O'''bject Oriented '''M'''olecular '''D'''ynamics. | |'''H'''ighly '''O'''ptimized '''O'''bject Oriented '''M'''olecular '''D'''ynamics. | ||
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|[[IMD]] | |[[IMD]] | ||
|[[molecular dynamics]] | |[[Molecular dynamics |classical molecular dynamics]] | ||
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|[[LAMMPS]] | |[[LAMMPS]] | ||
|[[ | |[[Molecular dynamics]] | ||
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|[[MACSIMUS]] | |[[MACSIMUS]] | ||
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|'''MAC'''romolecule '''SIMU'''lation '''S'''oftware | |'''MAC'''romolecule '''SIMU'''lation '''S'''oftware | ||
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|[[Materials Studio]] | |[[Materials Studio]] | ||
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|[[MCCCS Towhee]] | |[[MCCCS Towhee]] | ||
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|[[MCPRO]] | |[[MCPRO]] | ||
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|[[Moldy]] | |[[Moldy]] | ||
|[[ | |[[Molecular dynamics]] | ||
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|[[Molecular Workbench]] | |[[Molecular Workbench]] | ||
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|Interactive simulations | |Interactive simulations | ||
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|[[Moscito]] | |[[Moscito]] | ||
|[[molecular dynamics]] | |[[molecular dynamics]] | ||
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|[[Music]] | |[[Music]] | ||
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|'''Mu'''ltipurpose '''Si'''mulation '''C'''ode | |'''Mu'''ltipurpose '''Si'''mulation '''C'''ode | ||
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|[[NAMD]] | |[[NAMD]] | ||
|[[molecular dynamics]] | |[[molecular dynamics]] | ||
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|[[NWChem]] | |[[NWChem]] | ||
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|Computational chemistry | |Computational chemistry | ||
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|[[ | |[[ORAC]] | ||
|[[molecular dynamics]] | |[[molecular dynamics]] | ||
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|[[PINY_MD]] | |[[PINY_MD]] | ||
|[[molecular dynamics]] | |[[molecular dynamics]] | ||
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|[[Protein Explorer]] | |[[Protein Explorer]] | ||
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|molecular graphics | |molecular graphics | ||
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|[[RasMol]] | |[[RasMol]] | ||
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|free source | |free source | ||
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|[[ | |[[SIESTA]] | ||
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|'''S'''panish '''I'''nitiative for '''E'''lectronic '''S'''imulations with '''T'''housands of '''A'''toms | |||
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|[[SYBYL]] | |[[SYBYL]] | ||
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|Software tools for molecular design | |Software tools for molecular design | ||
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|[[VASP]] | |[[VASP]] | ||
|[[ | |[[Ab initio molecular dynamics]] | ||
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|visualisation | |visualisation | ||
|Molecular dynamics visualisation in 3-dimensions | |Molecular dynamics visualisation in 3-dimensions | ||
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|[[WIEN2K]] | |[[WIEN2K]] | ||
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|Electronic structure calculation in solids | |Electronic structure calculation in solids | ||
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|[[XCrysDen]] | |[[XCrysDen]] | ||
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|Crystalline and molecular structure visualisation | |Crystalline and molecular structure visualisation | ||
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|[[X-PLOR]] | |[[X-PLOR]] | ||
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|[[YASARA]] | |[[YASARA]] | ||
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|} | |} | ||
[[category: Materials modelling and computer simulation codes]] | [[category: Materials modelling and computer simulation codes]] |