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, computer simulation and/or visualisation. 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 .

Computer program	Focus	Notes	License
Abalone	molecular dynamics, visualisation	biopolymers	Free
ACEMD	molecular dynamics	biopolymers	commercial
AMBER	molecular dynamics	Assisted Model Building with Energy Refinement	commercial
Assemble!	configuration preparation	preparation of molecular dynamics simulations of polymeric systems	Computer Physics Communications library
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
DeePMD-kit [2]	molecular dynamics	deep learning based modelling of interatomic potential energy and force field and to perform MD	GNU Lesser General Public License v3.0
Desmond	molecular dynamics		commercial, free for academics
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
GALAMOST	molecular dynamics	GPU-Accelerated Large-Scale Molecular Simulation Toolkit	free (GNU license)
Gaussian	electronic structure	Computational chemistry	commercial
gdpc	visualisation	molecular dynamics visualisation	free (GNU license)
GPEC [3]	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
iRASPA	visualisation		free (Mac App Store)
Jmol	visualisation		free
LAMMPS	molecular dynamics		free source (GNU license)
MACSIMUS	molecular dynamics	MACromolecule SIMUlation Software	free
MAPS	simulation front-end, various	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
MoRiBS-PIMC	path-integral Monte Carlo	molecular rotors in bosonic solvents	CPC Program Library
Moscito	molecular dynamics		free (General Public License)
ms2	Molecular dynamics, Monte Carlo, Green-Kubo formalism	various classical ensembles	CPC Program Library
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 coarse-grained models for DNA and RNA [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
SSAGES	Ensemble simulations	Software Suite for Advanced Generalized Ensemble Simulations	free (GNU / GitHub)
SYBYL	various		commercial
Tesla Bio Workbench		GPU computing
TINKER		Software tools for molecular design	free source
toyMD	molecular dynamics		free (non-commercial)
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