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 |
|---|---|---|---|
| Abalone | molecular dynamics, visualisation | biopolimers | commercial |
| 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 | commercial | |
| CPMD | ab initio molecular dynamics | Carr-Parrinello Molecular Dynamics | free with license |
| Dalton | Computational chemistry | free with license | |
| 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 | molecular dynamics | Extensible Simulation Package for Research on Soft matter | free |
| Etomica | development environment | free | |
| Gaussian | electronic structure | Computational chemistry | commercial |
| gdpc | visualisation | molecular dynamics visualisation | free (GNU license) |
| GROMACS | molecular dynamics | free source | |
| GROMOS | molecular dynamics | biomolecular systems | free for academics, fee otherwise |
| HOOMD | molecular dynamics | Highly Optimized Object Oriented Molecular Dynamics. | free, Open Source |
| IMD | molecular dynamics | ||
| LAMMPS | molecular dynamics | free source (GNU license) | |
| MACSIMUS | molecular dynamics | MACromolecule SIMUlation Software | free |
| Materials Studio | various | commercial | |
| MCCCS Towhee | Monte Carlo | free source | |
| MCPRO | Monte Carlo | peptides, proteins, and nucleic acids in solution | commercial |
| MDynaMix | molecular dynamics | molecular dynamics of mixtures | free (GNU license) |
| Moldy | molecular dynamics | free | |
| Molecular Workbench | Interactive simulations | free, Open Source | |
| Moscito | molecular dynamics | free (General Public License) | |
| Music | Multipurpose Simulation Code | free (General Public License) | |
| NAMD | molecular dynamics | free | |
| NWChem | Computational chemistry | free | |
| ORAC | molecular dynamics | free | |
| PINY_MD | molecular dynamics | free | |
| Protein Explorer | visualisation | molecular graphics | free |
| RasMol | visualisation | molecular graphics | free source |
| SIESTA | ab initio molecular dynamics | Spanish Initiative for Electronic Simulations with Thousands of Atoms | free for academics, fee otherwise |
| SYBYL | various | commercial | |
| TINKER | Software tools for molecular design | free source | |
| VASP | Ab initio molecular dynamics | ||
| VMD | visualisation | Molecular dynamics visualisation in 3-dimensions | free |
| WIEN2K | Electronic structure calculation in solids | commercial | |
| XCrysDen | visualisation | Crystalline and molecular structure visualisation | free (General Public License) |
| X-PLOR | Computational structural biology | ||
| YASARA | free | ||
| YASP | molecular dynamics |