Materials modelling and computer simulation codes: Difference between revisions
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*[[DL_POLY]]: Molecular Simulation Package | *[[DL_POLY]]: Molecular Simulation Package | ||
*[[LAMMPS]]: Molecular Dynamics Simulator | *[[LAMMPS]]: Molecular Dynamics Simulator | ||
*[[Assisted Model Building with Energy Refinement (AMBER)]] | *[[Assisted Model Building with Energy Refinement (AMBER)]] | ||
*[[NAMD]]: Classical MD | *[[NAMD]]: Classical MD | ||
| Line 14: | Line 9: | ||
*[[CPMD]]: Carr-Parrinello MD | *[[CPMD]]: Carr-Parrinello MD | ||
*[[WIEN2K]]: Electronic structure calculation in solids | *[[WIEN2K]]: Electronic structure calculation in solids | ||
*[[Dalton]]: Computational Chemistry | |||
*[[Gaussian]]: Computational Chemistry | |||
*[[NWCHEM]]: Computational Chemistry | *[[NWCHEM]]: Computational Chemistry | ||
*[[ | *[[DiMol2D]]: Molecular Dynamics Visualization | ||
*[[Molecular Workbench]]: Interactive simulations | |||
*[[VMD]]: Molecular Dynamics Visualization in 3D | |||
*[[XCrysDen]]: Crystalline and molecular structure visualisation | |||
Revision as of 10:54, 22 February 2007
- DL_POLY: Molecular Simulation Package
- LAMMPS: Molecular Dynamics Simulator
- Assisted Model Building with Energy Refinement (AMBER)
- NAMD: Classical MD
- CHARMM: Chemistry at HARvard Molecular Mechanics
- GROMACS: Classical MD
- X-PLOR: Computational structural biology
- VASP: Ab initio MD
- CPMD: Carr-Parrinello MD
- WIEN2K: Electronic structure calculation in solids
- Dalton: Computational Chemistry
- Gaussian: Computational Chemistry
- NWCHEM: Computational Chemistry
- DiMol2D: Molecular Dynamics Visualization
- Molecular Workbench: Interactive simulations
- VMD: Molecular Dynamics Visualization in 3D
- XCrysDen: Crystalline and molecular structure visualisation