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
• 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 APW calculation in solids
• NWCHEM Computational Chemistry