Materials modelling and computer simulation codes

• 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