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Materials modelling and computer simulation codes

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The following is a sortable list (to change sort criteria click on the square icon next to the column title) of software for use in materials modelling and computer simulation.

Computer program Focus Notes License
Abalone molecular dynamics, visualisation biopolimers commercial
AMBER molecular dynamics Assisted Model Building with Energy Refinement commercial
BOSS Biochemical and Organic Simulation System commercial
CASTEP density-functional theory commercial (free in United Kingdom)
CCP5 Program Library various program library free to academics
CHARMM Chemistry at HARvard Molecular Mechanics commercial
CPMD ab initio molecular dynamics Carr-Parrinello Molecular Dynamics free with license
Dalton Computational chemistry free with license
DiMol2D molecular dynamics Molecular dynamics visualization free executable
DL_MESO dissipative particle dynamics Mesoscale simulation package free source with academic license
DL_POLY molecular dynamics Molecular simulation package free source with academic license
ESPResSo molecular dynamics Extensible Simulation Package for Research on Soft matter free
Etomica development environment free
Gaussian electronic structure Computational chemistry commercial
gdpc visualisation molecular dynamics visualisation free (GNU license)
GROMACS molecular dynamics free source
GROMOS molecular dynamics biomolecular systems free for academics, fee otherwise
HOOMD molecular dynamics Highly Optimized Object Oriented Molecular Dynamics. free, Open Source
IMD molecular dynamics
LAMMPS molecular dynamics free source (GNU license)
MACSIMUS molecular dynamics MACromolecule SIMUlation Software free
Materials Studio various commercial
MCCCS Towhee Monte Carlo free source
MCPRO Monte Carlo peptides, proteins, and nucleic acids in solution commercial
MDynaMix molecular dynamics molecular dynamics of mixtures free (GNU license)
Moldy molecular dynamics free
Molecular Workbench Interactive simulations free, Open Source
Moscito molecular dynamics free (General Public License)
Music Multipurpose Simulation Code free (General Public License)
NAMD molecular dynamics free
NWChem Computational chemistry free
ORAC molecular dynamics free
PINY_MD molecular dynamics free
Protein Explorer visualisation molecular graphics free
RasMol visualisation molecular graphics free source
SIESTA ab initio molecular dynamics Spanish Initiative for Electronic Simulations with Thousands of Atoms free for academics, fee otherwise
SYBYL various commercial
TINKER Software tools for molecular design free source
VASP Ab initio molecular dynamics
VMD visualisation Molecular dynamics visualisation in 3-dimensions free
WIEN2K Electronic structure calculation in solids commercial
XCrysDen visualisation Crystalline and molecular structure visualisation free (General Public License)
X-PLOR Computational structural biology
YASARA free & commercial
YASP molecular dynamics