Materials modelling and computer simulation codes: Difference between revisions
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*[[WIEN2K: Electronic structure calculation in solids]] | *[[WIEN2K: Electronic structure calculation in solids]] | ||
*[[NWCHEM: Computational Chemistry]] | *[[NWCHEM: Computational Chemistry]] | ||
*[[Dalton: Computational Chemistry]] | |||
Revision as of 09:46, 22 February 2007
- DL_POLY: Molecular Simulation Package
- LAMMPS: Molecular Dynamics Simulator
- DiMol2D: Molecular Dynamics Visualization
- VMD: Molecular Dynamics Visualization in 3D
- XCrysDen: Crystalline and molecular structure visualisation
- Gaussian: Computational Chemistry
- Assisted Model Building with Energy Refinement (AMBER)
- NAMD: Classical MD
- CHARMM
- GROMACS: Classical MD
- X-PLOR
- VASP: Ab initio MD
- CPMD: Carr-Parrinello MD
- WIEN2K: Electronic structure calculation in solids
- NWCHEM: Computational Chemistry
- Dalton: Computational Chemistry