Materials modelling and computer simulation codes: Difference between revisions
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|[[AMBER -- Assisted Model Building with Energy Refinement | AMBER]] | |[[AMBER -- Assisted Model Building with Energy Refinement | AMBER]] | ||
| | |[[molecular dynamics]] | ||
|Assisted Model Building with Energy Refinement | |Assisted Model Building with Energy Refinement | ||
| | |commercial | ||
|- | |- | ||
|[[BOSS]] | |[[BOSS]] | ||
| | | | ||
| '''B'''iochemical and '''O'''rganic '''S'''imulation '''S'''ystem | | '''B'''iochemical and '''O'''rganic '''S'''imulation '''S'''ystem | ||
| | |commercial | ||
|- | |- | ||
|[[CASTEP]] | |[[CASTEP]] | ||
| [[ | |[[density-functional theory]] | ||
| | | | ||
|commercial (free in United Kingdom) | |||
|- | |- | ||
|[[CCP5 Program Library]] | |[[CCP5 Program Library]] | ||
| | |various | ||
| | |program library | ||
| | |free to academics | ||
|- | |- | ||
|[[CHARMM]] | |[[CHARMM]] | ||
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|- | |- | ||
|[[DiMol2D]] | |[[DiMol2D]] | ||
| | |[[molecular dynamics]] | ||
|Molecular dynamics visualization | |Molecular dynamics visualization | ||
| | |free executable | ||
|- | |- | ||
|[[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] | ||
|- | |- | ||
|[[DL_POLY]] | |[[DL_POLY]] | ||
|[[ | |[[molecular dynamics]] | ||
|Molecular simulation package | |Molecular simulation package | ||
| | |free source with [http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/Registration.shtml academic license] | ||
|- | |- | ||
|[[ESPResSo]] | |[[ESPResSo]] | ||
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|- | |- | ||
|[[RasMol]] | |[[RasMol]] | ||
| | |visualisation | ||
|molecular graphics | |molecular graphics | ||
| | |free source | ||
|- | |- | ||
|[[SIESTA]] | |[[SIESTA]] | ||
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|- | |- | ||
|[[VMD]] | |[[VMD]] | ||
| | |visualisation | ||
|Molecular dynamics visualisation in 3-dimensions | |Molecular dynamics visualisation in 3-dimensions | ||
| | | | ||
Revision as of 18:21, 17 February 2009
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.
| Computer program | Focus | Notes | License |
|---|---|---|---|
| AMBER | molecular dynamics | Assisted Model Building with Energy Refinement | commercial |
| BOSS | Biochemical and Organic Simulation System | commercial | |
| CASTEP | density-functional theory | commercial (free in United Kingdom) | |
| CCP5 Program Library | various | program library | free to academics |
| CHARMM | Chemistry at HARvard Molecular Mechanics | ||
| CPMD | Carr-Parrinello Molecular Dynamics | ||
| Dalton | Computational chemistry | ||
| DiMol2D | molecular dynamics | Molecular dynamics visualization | free executable |
| DL_MESO | Dissipative particle dynamics | Mesoscale simulation package | free source with academic license |
| DL_POLY | molecular dynamics | Molecular simulation package | free source with academic license |
| ESPResSo | Extensible Simulation Package for Research on Soft matter | ||
| Gaussian | Computational chemistry | ||
| gdpc | molecular dynamics visualisation | ||
| GROMACS | Classical molecular dynamics | ||
| GROMOS | |||
| HOOMD | Highly Optimized Object Oriented Molecular Dynamics. | ||
| IMD | classical molecular dynamics | ||
| LAMMPS | Molecular dynamics | ||
| MACSIMUS | MACromolecule SIMUlation Software | ||
| Materials Studio | |||
| MCCCS Towhee | |||
| MCPRO | |||
| Moldy | Molecular dynamics | ||
| Molecular Workbench | Interactive simulations | ||
| Moscito | molecular dynamics | ||
| Music | Multipurpose Simulation Code | ||
| NAMD | molecular dynamics | ||
| NWChem | Computational chemistry | ||
| ORAC | molecular dynamics | ||
| PINY_MD | molecular dynamics | ||
| Protein Explorer | molecular graphics | ||
| RasMol | visualisation | molecular graphics | free source |
| SIESTA | Spanish Initiative for Electronic Simulations with Thousands of Atoms | ||
| SYBYL | |||
| TINKER | Software tools for molecular design | ||
| VASP | Ab initio molecular dynamics | ||
| VMD | visualisation | Molecular dynamics visualisation in 3-dimensions | |
| WIEN2K | Electronic structure calculation in solids | ||
| XCrysDen | Crystalline and molecular structure visualisation | ||
| X-PLOR | Computational structural biology | ||
| YASARA |