Pengantar
Halaman ini berisi daftar link ke situs web yang memiliki informasi tentang software dan software developers (academic centers, national labs, industrial companies dan individual). Jika informasi tersebut tersedia kami menunjukkan apakah perangkat lunak itu non-komersial (tapi Anda mungkin perlu untuk menandatangani perjanjian lisensi), komersial atau semi-komersial (misalnya gratis untuk akademisi dan komersial untuk perusahaan). Beberapa paket perangkat lunak memasukkan beberapa aplikasi, misalnya visualisasi dan mesin komputasi mekanika klasik dan kuantum. Program-program tersebut dapat terdaftar di beberapa bagian bawah, yang dikelompokkan sebagai sebagai berikut:
- Visualization & Design
- Classical Mechanics & Molecular Dynamics
- Quantum Mechanics
- Non-Profit Research Centers
- Companies
- Forums
- Databases & Supplementary Software
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Design & Visualization
- Agile Molecule (Biomolecular simulations; Non-commercial)
- ADFGUI (GUI to ADF, BAND, DFTB, MOPAC2009, ReaxFF, COSMO-RS; commercial))
- ArgusLab (Non-commercial)
- Aten (Non-commercial)
- Avogadro (Non-commercial)
- Bodil (Non-commercial)
- BRAGI (Proteins visualization; Non-commercial)
- Chimera (Semi-commercial)
- Force Field Explorer (Visualizer for Tinker; non-commercial)
- Gabedit (Non-commercial)
- GAMGI (Non-commercial)
- GaussView (Commercial)
- HyperChem (Commercial)
- ICM-Browser (Semi-commercial)
- iMol (Molecular visualizer for Mac OSX; Non-commercial)
- Jmol (Non-commercial)
- Maestro (Commercial)
- MacMolPlt (Non-commercial)
- MAPS (Commercial)
- MarvinSpace (Commercial)
- Materials Studio (Commercial)
- MedeA (Commercial; classic forcifield, GUI to VASP)
- Mercury (Viewer for crystals; commercial)
- Molden (Non-commercial)
- Molegro (Commercial)
- MolMol (Non-commercial)
- MovieMol (Molecular view and animation; semi-commercial)
- NAMOT (Nuclear acids viewer; non-commercial)
- QuteMol (Molecular viewer; non-commercial)
- PyMOL (Molecular viewer; non-commercial)
- RasMol (Molecular viewer; non-commercial)
- SageMD (Viewer and database of periodic structures; semi-commercial)
- Vega ZZ (Semi-commercial)
- VMD (Molecular viewer; non-commercial)
- XCrysDen (Crystal viewer; non-commercial)
- Yasara (Biomolecular viewer; commercial)
- 3DMolSym (Commercial; symmetry visualization))
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Quantum Mechanics
- Abinit (Periodic DFT; semi-commercial)
- ACES (Ab initio molecular code; semi-commercial)
- ADF (Molecular DFT; commercial)
- AMPAC (Semi-empirical; commercial)
- Amsol (semi-empirical; semi-commercial)
- BAND (Periodic DFT; 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)
- DFTB (Approximate 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)
- GPAW (Grid-based PAW DFT; non-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)
- PC Gamess (Ab Initio; non-commercial)
- 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)
- ATel – Commercial software tools for chemistry and engineering education
- Cemcomco (software for drug discovery, biotechnology, and chemistry)
- ChemAxon (Software developer for bio and pharmaceutical industries)
- Computational Chemistry (Reseller)
- COSMOlogic (Computational chemistry and fluid thermodynamics)
- Dotmatics (Software tools for scientists in biotech/pharma space)
- FQS Poland (Provider of molecular modeling software)
- HyperCube (Developer and provider of HyperChem)
- Kintech (Provider of software for chemical kinetics)
- Materials Design (MedeA package, consulting)
- 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)
- SCM (Molecular modeling software)
- 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)
- Centre for Molecular and Biomolecular Informatics (Dutch national centre for computational molecular sciences)
- Center for Structural Biology (Yale University)
- Collaborative Computational Projects (UK)
- CompuChem (Education & visualization for chemistry)
- CSE-Online (Grid computing)
- Mark Gordon’s Quantum Theory Group
- Minnesota Computational Chemistry Group
- Network for Computational nanotechnology
- RBVI (Resource for Biocomputing, Visualization, and Informatics at UCSF)
- 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
- Forum and discussions about Molecular Modelling and Quantum Chemistry
- Gamess Program Discussion Group
- iOpenShell (Electronic structure and quantum chemistry)
- Molecular Graphics and Modeling Society
- Molecular Modeling Community
- Siesta Program Mailing List
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Databases & Supplementary Tools (beyond atomistics)
- ADF COSMO-RS (Fluid thermodynamics; commercial)
- Almond (QSAR)
- Babel (Format converter of molecular coordinates)
- Bioclipse (QSAR)
- BKChem (Drawing chemical formulas)
- Cambridge Crystallographic Data Center
- Cameo (Expert system for organic reactions)
- 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)
- Molegro (Software for drug discovery)
- NIST Chemistry Web Book
- Open Babel (Chemistry toolkit; non-commercial)
- OpenMM (Library of tools for molecular mechanics; non-commercial)
- POLYRATE (Chemical kinetics)
- SmiLab (Platform independent, rapid combinatorial library enumeration)
- Web Links to Computational Chemistry Software
- WODCA (Computer assisted reaction design)
- WWW-MINCRYST (Inorganic crystals)
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