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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, 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>.
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
|biopolymers
|biopolimers
|Free
|Free
|-  
|-  
|[[ACEMD]]
|[[ACEMD]]
|[[molecular dynamics]]
|[[molecular dynamics]]
|biopolymers
|biopolimers
|commercial
|free/commercial
|-
|-
|[[AMBER -- Assisted Model Building with Energy Refinement | AMBER]]
|[[AMBER -- Assisted Model Building with Energy Refinement | AMBER]]
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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]
|visualisation
|molecule editor and visualizer
|free
|-
|-
|[[BD_BOX]]
|[[BD_BOX]]
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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]]
|[[molecular dynamics]]
|
|commercial, free for academics
|-
|-
|[[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]]
|[[DYNAMO]]
|[[molecular dynamics]]
|[[molecular dynamics]]
|[[Event-driven molecular dynamics]]
|[[Event-driven molecular dynamics]]
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|
|
|
|
|-
|[[GALAMOST]]
|[[molecular dynamics]]
|GPU-Accelerated Large-Scale Molecular Simulation Toolkit
|free (GNU license)
|-
|-
|[[Gaussian]]
|[[Gaussian]]
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|molecular dynamics visualisation  
|molecular dynamics visualisation  
|free (GNU license)
|free (GNU license)
|-
|[[GPEC]] [http://gpec.phasety.com]
|[[Binary phase diagrams]]
|'''G'''lobal '''P'''hase '''E'''quilibrium '''C'''alculations
|free
|-
|[[GPIUTMD]]
|[[molecular dynamics]]
|'''G'''raphical '''P'''rocessors at '''I'''sfahan '''U'''niversity of '''T'''echnology for '''M'''any-particle '''D'''ynamics
|not free, commercial
|-
|-
|[[GROMACS]]
|[[GROMACS]]
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|
|
|
|
|-
|[[iRASPA]]
|visualisation
|
|free (Mac App Store)
|-  
|-  
|[[Jmol]]
|[[Jmol]]
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|'''MAC'''romolecule '''SIMU'''lation '''S'''oftware
|'''MAC'''romolecule '''SIMU'''lation '''S'''oftware
|free
|free
|-
|[[MAPS]]
|simulation front-end, various
|'''Ma'''terials '''P'''rocesses and '''S'''imulations
|commercial
|-
|-
|[[Materials Studio]]
|[[Materials Studio]]
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|Interactive simulations
|Interactive simulations
|free, Open Source
|free, Open Source
|-
|[http://dx.doi.org/10.1016/j.cpc.2016.02.025 MoRiBS-PIMC]
|[[Path integral formulation  | path-integral Monte Carlo ]]
|molecular rotors in bosonic solvents
|CPC Program Library
|-
|-
|[[Moscito]]
|[[Moscito]]
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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]]
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|
|
|Computational chemistry
|Computational chemistry
|free
|-
|[[OCCAM]]
|[[molecular dynamics]]
|
|free
|free
|-
|-
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|
|
|free
|free
|-
|[https://dna.physics.ox.ac.uk/index.php/Main_Page oxDNA]
|[[Monte Carlo]] and [[brownian dynamics]]
|simulation code that implements coarse-grained models for DNA and RNA [http://dx.doi.org/10.1063/1.3552946]
|free (GNU General Public License)
|-
|-
|[[Packmol]]
|[[Packmol]]
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|free
|free
|-
|-
|[[PyMol]] [http://www.pymol.org/]
|[http://www.pymol.org/ PyMol]
|visualisation
|visualisation
|molecular graphics
|molecular graphics
|commercial (academic: free)
|commercial (academic: free)
|-
|-
|[[Q]] [http://xray.bmc.uu.se/~aqwww/q/]
|[[Q molecular dynamics program | Q]] ([http://xray.bmc.uu.se/~aqwww/q/ link])
|[[molecular dynamics]]
|[[molecular dynamics]]
|[[Helmholtz energy function |free energy]] calculations in [[Biological systems | biomolecular systems]]
|[[Helmholtz energy function |free energy]] calculations in [[Biological systems | biomolecular systems]]
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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]]
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|Software tools for molecular design
|Software tools for molecular design
|free source
|free source
|-
|[[toyMD]]
|[[molecular dynamics]]
|
|free (non-commercial)
|-
|-
|[[UHBD]]
|[[UHBD]]
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|free (General Public License)
|free (General Public License)
|-
|-
|[[XMakemol]] [http://www.nongnu.org/xmakemol/]
|[http://www.nongnu.org/xmakemol/ XMakemol]
|visualisation
|visualisation
|
|
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|free & commercial
|free & commercial
|-
|-
|[[YASP]] [http://www.theo.chemie.tu-darmstadt.de/group/services/yaspdoc/yaspdoc.html]
|[http://www.theo.chemie.tu-darmstadt.de/group/services/yaspdoc/yaspdoc.html YASP]
|[[molecular dynamics]]
|[[molecular dynamics]]
|
|
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