Materials modelling and computer simulation codes

A

• AMBER -- Assisted Model Building with Energy Refinement

C

• CASTEP density functional theory.
• CHARMM: Chemistry at HARvard Molecular Mechanics
• CPMD: Carr-Parrinello MD

D

• Dalton: Computational Chemistry
• DiMol2D: Molecular Dynamics Visualization
• DL_POLY: Molecular Simulation Package

G

• Gaussian: Computational Chemistry
• GROMACS: Classical MD

L

• LAMMPS: Molecular Dynamics Simulator

M

• Materials Studio
• Moldy a general-purpose molecular dynamics simulation program.
• Molecular Workbench Interactive simulations

N

• NAMD: Classical MD
• NWCHEM: Computational Chemistry

V

• VASP: Ab initio MD
• VMD: Molecular Dynamics Visualization in 3D

W

• WIEN2K: Electronic structure calculation in solids

X

• XCrysDen: Crystalline and molecular structure visualisation
• X-PLOR: Computational structural biology