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. The use of simulation software whose source code you have access to (for example, Open Source, or GNU General Public License) is a fundamental tenet of good practice, and is highly recommended [1].

Computer program Focus Notes License
Abalone molecular dynamics, visualisation biopolimers Free
ACEMD molecular dynamics biopolimers commercial
AMBER molecular dynamics Assisted Model Building with Energy Refinement commercial
AVOGADRO [1] visualisation molecule editor and visualizer free
BD_BOX Brownian dynamics scalable (CPU/GPU) Brownian dynamics package for UNIX/LINUX platforms GNU Public License
BOSS Biochemical and Organic Simulation System commercial
BRAHMS molecular dynamics Biomembrane Reduced-ApproacH Molecular Simulator in development
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
DYNAMO molecular dynamics Event-driven molecular dynamics free source
EGO VIII molecular dynamics free
ENCAD molecular dynamics Energy Calculation and Dynamics
ESPResSo molecular dynamics Extensible Simulation Package for Research on Soft matter free
Etomica development environment free
FOCUS molecular dynamics analysis
Gaussian electronic structure Computational chemistry commercial
gdpc visualisation molecular dynamics visualisation free (GNU license)
GPEC [2] Binary phase diagrams Global Phase Equilibrium Calculations free
GPIUTMD molecular dynamics Graphical Processors at Isfahan University of Technology for Many-particle Dynamics not free, commercial
GROMACS molecular dynamics free source
GROMOS molecular dynamics biomolecular systems free for academics, fee otherwise
GULP lattice dynamics General Utility Lattice Program free for academics, fee otherwise
HOOMD molecular dynamics Highly Optimized Object Oriented Molecular Dynamics. free, Open Source
IMD molecular dynamics
Jmol visualisation free
LAMMPS molecular dynamics free source (GNU license)
MACSIMUS molecular dynamics MACromolecule SIMUlation Software free
MAPS [3] simulation front-end Materials Processes and Simulations commercial
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)
MOIL molecular dynamics Open Source
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
OCCAM molecular dynamics free
OpenMD molecular dynamics free - Open Source
ORAC molecular dynamics free
oxDNA Monte Carlo and brownian dynamics simulation code that implements a coarse-grained DNA model [4] free (GNU General Public License)
Packmol molecular dynamics creates an initial configuration for use in simulations free (GNU license)
Peacemaker statistical thermodynamics Quantum cluster equilibrium calculations. free (GNU GPL v3)
PINY_MD molecular dynamics free
Protein Explorer visualisation molecular graphics free
PyMol [5] visualisation molecular graphics commercial (academic: free)
Q [6] molecular dynamics free energy calculations in biomolecular systems free with licence
QMGA visualisation molecular graphics free source
RasMol visualisation molecular graphics free source
RedMD molecular dynamics Reduced Molecular Dynamics free, Open source
SageMD simulation front 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
UHBD brownian dynamics University of Houston Brownian Dynamics license required
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)
XMakemol [7] visualisation free
X-PLOR Computational structural biology
YASARA free & commercial
YASP [8] molecular dynamics
  1. Wilfred F. van Gunsteren, and Alan E. Mark "Validation of molecular dynamics simulation", Journal of Chemical Physics 108 pp. 6109-6116 (1998)