Materials modelling and computer simulation codes

A

• AMBER -- Assisted Model Building with Energy Refinement

B

• BOSS - Biochemical and Organic Simulation System

C

• CASTEP Density functional theory
• CCP5 Program Library
• CHARMM: Chemistry at HARvard Molecular Mechanics
• CPMD: Carr-Parrinello Molecular Dynamics

D

• Dalton: Computational chemistry
• DiMol2D: Molecular dynamics visualization
• DL_POLY: Molecular simulation package

G

• Gaussian: Computational chemistry
• GROMACS: Classical molecular dynamics
• GROMOS

L

• LAMMPS: Molecular dynamics simulator

M

• Materials Studio
• MCCCS Towhee
• MCPRO
• Moldy A general-purpose molecular dynamics simulation program.
• Molecular Workbench Interactive simulations
• Moscito molecular dynamics

N

• NAMD: Classical molecular dynamics
• NWChem: Computational chemistry

O

• ORAC molecular dynamics

S

• SIESTA: Spanish Initiative for Electronic Simulations with Thousands of Atoms

T

• TINKER: Software tools for molecular design

V

• VASP: Ab-initio molecular dynamics
• VMD: Molecular dynamics visualisation in 3-dimensions

W

• WIEN2K: Electronic structure calculation in solids

X

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

Y

• YASARA