This page lists links to the web sites which have information about software and software developers (academic centers, national labs, industrial companies and individuals). If such information is available we indicate whether software is non-commercial (but you may need to sign a license agreement), commercial or semi-commercial (e.g. free for academia and commercial for companies). Some software packages include several applications, e.g. visualization and classical and quantum mechanical computational engines. Such programs can be listed in several sections below, which are grouped as:

Visualization & Design
Classical Mechanics & Molecular Dynamics
Quantum Mechanics
Non-Profit Research Centers
Companies
Forums
Databases & Supplementary Software

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Design & Visualization
- Adun (Non-commercial)
- Agile Molecule (Non-commercial)
- ArgusLab (Non-commercial)
- Aten (Non-commercial)
- Avogadro (Non-commercial)
- Bodil (Non-commercial)
- Chimera (Semi-commercial)
- Force Field Explorer (Visualizer for Tinker; non-commercial)
- GAMGI (Non-commercial)
- Garlic (Non-commercial)
- GaussView (Commercial)
- HyperChem (Commercial)
- ICM-Browser (Semi-commercial)
- Jmol (Non-commercial)
- Maestro (Commercial)
- Materials Studio (Commercial)
- Mercury (Viewer for crystals; commercial)
- Molden (Non-commercial)
- Molekel (Non-commercial)
- MovieMol (Molecular view and animation; semi-commercial)
- NAMOT (Nuclear acids viewer; non-commercial)
- QMOL (Molecular viewer; non-commercial)
- QuteMol (Molecular viewer; non-commercial)
- RasMol (Molecular viewer; non-commercial)
- SageMD (Viewer and database of periodic structures; semi-commercial)
- VMD (Molecular viewer; non-commercial)
- XCrysDen (Crystal viewer; non-commercial)
- Yasara (Biomolecular viewer; commercial)
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Classical Mechanics & Molecular Dynamics
- Amber (Non-commercial)
- AMMP (Non-commercial)
- Boss (Commercial)
- DL_POLY (Non-commercial)
- DYNAMO (Library of the subroutines; non-commercial)
- EGO (Biomolecular MD; non-commercial)
- Gromacs (Non-commercial)
- GULP (Periodic MM/MD; semi-commercial)
- HyperChem (commercial)
- Lammps (Non-commercial)
- MacroModel (Commercial)
- MDTools (Set of programs and scripts for MD; non-commercial)
- MMTK (MD Toolkit; non-commercial)
- Moldy (Non-commercial)
- Moscito (Gas and condensed phase MD; non-commercial)
- Music (MD and Monte Carlo code; non-commercial)
- NAMD (Semi-commercial)
- Tinker (Non-commercial)
- SageMD (Semi-commercial)
- XMD (non-commercial)
- Yasara (commercial)
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Quantum Mechanics
- Abinit (Periodic DFT; semi-commercial)
- ACES II (Ab initio molecular code; semi-commercial)
- ADF and BAND (DFT molecular and periodic codes; commercial)
- AMPAC (Semi-empirical; commercial)
- Amsol (semi-empirical; semi-commercial)
- B-BOP (Tight-binding; non-commercial)
- Boss (Commercial)
- CASINO (Quantum Monte Carlo program; non-commercial)
- CASTEP (Periodic DFT; commercial for all but UK academia)
- CPMD (Periodic DFT; Semi-commercial)
- CRYSTAL (Periodic DFT; commercial)
- Dalton (Molecular ab initio; non-commerical)
- deMON (Molecular DFT; Semi-commercial)
- Dirac (Atomic and molecular relativistic code; non-commercial)
- FHI98md (Periodic DFT; non-commercial)
- GAMESS (ab initio; non-commercial)
- Gaussian (Ab initio molecular and periodic systems; commercial)
- HyperChem (semi-empirical; commercial)
- Jaguar (Ab initio molecular; commercial)
- MCTDH (Time dependent Schroedinger equation; non-commercial)
- Molcas (Molecular ab initio; commercial)
- Molpro (Molecular ab initio; commercial)
- MOPAC (Semi-empirical QM; non-commericial)
- NWChem (Molecular and periodic systems; Ab initio and DFT; non-commercial)
- Octopus (TDDFT; non-commercial)
- OpenMX (DFT; non-commercial)
- ORCA (Ab Initio,DFT, semiempirical; free for academic users)
- Q-Chem (Ab initio and DFT; commercial)
- Turbomole (Molecular ab initio code; commercial)
- Siesta (Periodic DFT; semi-commercial)
- VAMP (Semi-empirical QM; commercial)
- VASP (Plane wave periodic DFT; commercial)
- WIENek (DFT periodic systems; commercial)
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Companies
- Accelrys (Visualization, classical and quantum mechanics, mesoscale)
- Astonis (Integrated computational chemistry tools)
- Atomistix (Provider of TransSIESTA)
- Computational Chemistry (Reseller)
- COSMOlogic (Software provider)
- FQS Poland (Provider of molecular modeling software)
- HyperCube (Developer and provider of HyperChem)
- Kintech (Provider of software for chemical kinetics)
- Molecular-Conceptor.com (Drug design)
- Molsoft (Molecular software and consulting)
- Nano & Giga Solutions (Computational materials design; consulting)
- Reaction design (Chemical kinetics software provider)
- Schrodinger (Software provider for biomolecular design)
- Scienomics (Molecular modeling software provider)
- Scientific Computing & Modeling (Quantum mechanics of molecules and crystals)
- Seascape (Molecular modeling software and consulting)
- Semichem (Provider of AMPAC and Codessa)
- SymBioSys (Software provider for drug design)
- Trypos (Modeling and consulting for biomolecular design)
- Wavefunction, Inc. (Molecular simulation software provider and consulting)
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Non-Profit Research groups
- CECAM (European Center for Atomic and Molecular Computations)
- Center for Computational Materials Science (Naval Research Laboratory)
- Center for Structural Biology (Yale University)
- CompuChem (Education & visualization for chemistry)
- CSE-Online (Grid computing)
- Minnesota Computational Chemistry Group
- Network for Computational nanotechnology
- Quantum Theory Project (The whole spectrum of QM and CM/MD expertise)
- Science & Technology Council (UK)
- Theoretical and Computational Biophysics Group (University of Illinois Urbana-Champaign)
- Theory of Condensed Matter (University of Cambridge)
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Forums
- Computational Chemistry List (all areas of computational chemistry and materials design, open positions)
- Dirac Program Mailing List
- Gamess Program Discussion Group
- iOpenShell (Electronic structure and quantum chemistry)
- Siesta Program Mailing List
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Databases & Supplementary Tools (beyond atomistics)
- Almond (QSAR)
- Babel (Format converter of molecular coordinates)
- BigMac (Thermodynamics of flexible molecules)
- Bioclipse (QSAR)
- BKChem (Drawing chemical formulas)
- Cambridge Crystallographic Data Center
- Cameo (Expert system for organic reactions)
- ChemAps (Thermodynamics)
- Chemistry Links (The list of links to chemistry software, companies, etc.)
- Chemkin (Chemical Kinetics)
- Codessa (QSAR)
- Computational Chemistry at NIST (Comparison and benchmark database)
- Crystal and Ionic Radii
- Debyer (Calculation of diffraction patterns)
- Dragon (QSAR)
- ECChem++ (Computational Electrochemistry)
- Khimera (Chemical kinetics software which uses quantum mechanics input)
- Kintecus (Chemical kinetics)
- Linux4Chemistry (List of computational chemistry software)
- Mexico (Simulator of NMR spectra)
- Minerology Database
- MMC (Metropolis Monte Carlo program)
- Open Babel (Chemistry toolkit; non-commercial)
- POLYRATE (Chemical kinetics)
- WODCA (Computer assisted reaction design)
- NIST Chemistry Web Book
- Sybyl (Computational informatics)
- Web Links to Computational Chemistry Software
- WWW-MINCRYST (Inorganic crystals)
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