Materials modelling and computer simulation codes
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 | Assisted Model Building with Energy Refinement | ||
| BOSS | Biochemical and Organic Simulation System | ||
| CASTEP | Density-functional theory | ||
| CCP5 Program Library | |||
| CHARMM | Chemistry at HARvard Molecular Mechanics | ||
| CPMD | Carr-Parrinello Molecular Dynamics | ||
| Dalton | Computational chemistry | ||
| DiMol2D | Molecular dynamics visualization | ||
| DL_MESO | Mesoscale simulation package | ||
| DL_POLY | Molecular dynamics | Molecular simulation package | |
| 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 | molecular graphics | ||
| SIESTA | Spanish Initiative for Electronic Simulations with Thousands of Atoms | ||
| SYBYL | |||
| TINKER | Software tools for molecular design | ||
| VASP | Ab initio molecular dynamics | ||
| VMD | Molecular dynamics visualisation in 3-dimensions | ||
| WIEN2K | Electronic structure calculation in solids | ||
| XCrysDen | Crystalline and molecular structure visualisation | ||
| X-PLOR | Computational structural biology | ||
| YASARA |