Materials modelling and computer simulation codes

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
ACEMD	molecular dynamics	biopolimers	free/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
Jmol	molecular visualisation		free
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
OpenMD	molecular dynamics		free - Open Source
ORAC	molecular dynamics		free
Packmol	molecular dynamics	creates an initial configuration for use in simulations	free (GNU license)
PINY_MD	molecular dynamics		free
Protein Explorer	visualisation	molecular graphics	free
Q (link)	molecular dynamics	free energy calculations in biomolecular systems	free with licence
QMGA	visualisation	molecular graphics	free source
RasMol	visualisation	molecular graphics	free source
SageMD	simulation fornt and back end
SIESTA	ab initio molecular dynamics	Spanish Initiative for Electronic Simulations with Thousands of Atoms	free for academics, fee otherwise
SMMP	Monte Carlo	Simple Molecular Mechanics for Proteins	free (General Public License) with restrictions
SYBYL	various		commercial
Tesla Bio Workbench		GPU computing
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