Web sites related to computational chemistry software.

(Yearrh, I know, there should be a description for each entry of what the program can do, which platforms are supported, and the price.
Someday, if I get some spare time, I might do it. Or perhaps you could volunteer to do it ;-)
Last update: May 12, 2009

Ab initio electronic structure
Pure DFT
Relativistic electronic structure
Semi-empirical electronic structure
Force Field / Molecular Modelling
Molecular Dynamics and Monte Carlo
Visualization and Analysis
Other programs
Other web sites with software

Ab initio electronic structure programs:

• The ACES program.
  
• The AMICA program (multi-reference R12 program).
  
• The CADPAC program.
  
• The COLUMBUS program.
  
• The CRUNCH program (VB program).
  
• The DALTON program.
  
• The Jaguar program.
  
• The GAMESS-UK program.
  
• The GAMESS-US program (includes also semi-empirical methods).
  
• The Gaussian program (includes also semi-empirical and force field methods).
  
• The MESSKit program.
  
• The MOLCAS program.
  
• The MOLPRO program.
  
• The MPQC program.
  
• The NWChem program.
  
• The Orca program (includes also semi-empirical methods).
  
• The PQS program.
  
• The PyQuante program (modular Python code for electronic structure calculations).
  
• The PSI program.
  
• The PSI3 program.
  
• The Q-Chem program.
  
• The Spartan program (includes also semi-empirical and force field methods).
  
• The Turbomole program.
  
• The Turtle program (VB program).
  

Pure DFT programs:

• The ABINIT program.
  
• The ADF program.
  
• The CASTEP/CETEP program (plane waves).
  
• The CPMD program (Car-Parrinello dynamics).
  
• The DACAPO program (plane waves).
  
• The DeFT program.
  
• The DEMOCRITOS program (plane waves).
  
• The DeMon program.
  
• The DoD Planewave program.
  
• The FHI98md program (Car-Parrinello dynamics).
  
• The Octopus program (time-dependent DFT).
  
• The PWSCF program (plane-waves).
  
• The SIESTA program.
  
• The TranSIESTA program.
  
• The VASP program (modified Car-Parrinello type dynamics).
  
• The WIEN2k program (periodic systems).
  

Relativistic electronic structure programs:

• The DIRAC program.
  
• The MOLFDIR program.
  

Semi-empirical electronic structure programs:

• The Ampac program.
  
• The Amsol program.
  
• The ArgusLab program.
  
• The CACAO98 program (extended Hückel).
  
• The DivCon program.
  
• The DYNAMO program.
  
• The Hyperchem program (includes also force field and ab initio methods).
  
• The ICON-EDit/BICON-CEDiT programs (extended Hückel).
  
• The MOPAC2007 program.
  
• The Winmopac program.
  
• The YAeHMOP program (extended Hückel).
  

Force Field / Molecular Modelling programs (many of these also include Molecular Dynamics):

• The Accelry (former MSI) (Cerius2/Insight/Discover...) program.
  
• The AMBER program.
  
• The AMMP program.
  
• The AutoDock program (protein-ligand docking).
  
• The B(iomer) program.
  
• The CAChe program.
  
• The CHARMM program.
  
• The Chem3D program.
  
• The Dynamo program (includes also QM/MM methods).
  
• The Dynamol program.
  
• The ECEPPAK program.
  
• The FANTOM program.
  
• The FlexX program (protein-ligand docking).
  
• The FTDock program (protein-ligand docking).
  
• The Ghemical program.
  
• The GROMOS program.
  
• The GULP program (periodic systems).
  
• The Hyperchem program.
  
• The ICM program.
  
• The MacroModel program.
  
• The MM3 program.
  
• The MMTK (Molecular Modelling Toolkit) program.
  
• The MOE program.
  
• The MODELLER program (ftp link).
  
• The MOLOC program.
  
• The PC-Model program.
  
• The Prochemist program (includes also semi-empirical methods and QSAR).
  
• The Sybyl program.
  
• The TINKER program.
  
• The X-PLOR program.
  

Molecular Dynamics and Monte Carlo programs:

• The BIGMAC program (Monte Carlo).
  
• The BOSS program (Monte Carlo).
  
• The GCMC program (Grand Canonical Monte Carlo).
  
• The Gibbs program (Monte Carlo).
  
• The ORAC program.
  
• The DL_POLY program.
  
• The DYNAMO program.
  
• The EGO program.
  
• The GROMACS program.
  
• The LAMMPS program.
  
• The MACSIMUS program.
  
• The MDynaMix program.
  
• The MOIL program.
  
• The MOLARIS program (EVB and FEP simulations).
  
• The Moldy program.
  
• The MOSCITO program.
  
• The NAMD program.
  
• The PMEMD program (particle mesh Ewald molecular dynamics).
  
• The Q program (EVB and FEP simulations).
  
• The YASARA program.
  

Visualization and Analysis programs:

• The ARMS/ASV/CSR/DOG/POP/QCM/RADI programs (alignment, similarity, docking, analysis).
  The Avogadro program.
  
• The Bodil program.
  
• The CCP1 program (GUI for e.g. Gamess and Dalton).
  
• The ECCE program (GUI for e.g. NWChem, Gamess and Gaussian).
  
• The Facio program.
  
• The Gabedit program (GUI for e.g. Gamess, Gaussian, Molcas, Molpro and MPQC).
  
• The Ghemical program.
  
• The Garlic program.
  
• The Gdis program.
  
• The gdpc program.
  
• The Gnuplot program.
  
• The gOpenMol program.
  
• The GRASP/GRASS programs.
  
• The ICM program.
  
• The JChemPaint program.
  
• The Jmol program.
  
• The MarvinSpace program.
  
• The mdxvu program.
  
• The Mercury program (crystal structure visualisation).
  
• The MICE program.
  
• The MidasPlus program.
  
• The MOIL-View program.
  
• The Molda program.
  
• The Molden program.
  
• The Moldraw program.
  
• The nMOLDYN program.
  
• The Molekel program.
  
• The MOLMOL program.
  
• The MolSurf program.
  
• The Moltran program.
  
• The MolView program.
  
• The AOMix/ALP-vibro programs.
  
• The MOVIEMOL program.
  
• The Opep program.
  
• The OrbDraw program.
  
• The ORTEP program.
  
• The PovChem program.
  
• The PyMOL program.
  
• The Qmol program.
  
• The RasMol program (UCB enhanced version).
  
• The Raster3D program.
  
• The Ribbons program.
  
• The RNAVis program.
  
• The spock program.
  
• The STING program.
  
• The STM program.
  
• The SURFNET program.
  
• The Swiss-PdbViewer program.
  
• The TRITON program (grapical interface to Modeller and Mopac).
  
• The TURBO program.
  
• The VMD program.
  
• The VMOVIEC/WMOVIEW programs.
  
• The ViewMol program.
  
• The WebMO program (interface to e.g. Gaussian, Gamess, Mopac).
  
• The WebMol program (Java based).
  
• The Vega program.
  
• The WHAT IF program.
  
• The XBS program.
  
• The XMakemol program.
  
• The xyz2rgb program.
  

Other programs:

• The AIM200 program (electron density analysis, an updated verson of AIMPAC).
  
• The AIMPAC program (electron density analysis).
  
• The AOMix program (orbital analysis).
  
• The ALP-vibro program (animate Gaussian normal coordinates).
  
• The APBS program (Poisson-Boltzmann solver).
  
• The Babel and OpenBabel programs (file format interchange).
  
• The Batchman program (GUI for e.g Gamess and Mopac).
  
• The CAMEO program (chemical transformations, synthesis planning).
  
• The CASINO program (quantum Monte Carlo).
  
• The CHAMP program (quantum Monte Carlo).
  
• The Chemsol/Molaris programs (solvation and free energies via Langevin dipole approach).
  
• The CKS program (kinetics simulation).
  
• The CRYSTAL program (electronic structure calculations on periodic systems).
  
• The DelPhi program (Poisson-Boltzmann solver).
  
• The "Direct Force Field" program (force field parameter fitting).
  
• The eHiTS program (docking).
  
• The GaussSum program (extracts information from Gaussian or Gamess output files).
  
• The Gepasi program (kinetics simulation).
  
• The Grace program (plotting).
  
• The Hückel program (simple Hückel).
  
• The KINTECUS program (kinetics and rate constant modelling).
  
• The KISTHEP program (kinetics and statisical thermodynamics package).
  
• The LHASA program (synthesis planning).
  
• The MeltDNA program (DNA melting points).
  
• The MIPSIM program (Molecular Interaction Potential SIMilarityAnalysis).
  
• The MoCalc program (GUI for e.g. Gamess, Mopac, Tinker).
  
• The Molegro program (docking).
  
• The MSMS program (solvent accessible surface).
  
• The Mol2Mol program (file format interchange).
  
• The MOLARIS program (electrostatics, solvation free energies).
  
• The MOLSCAT program (non-reactive scattering).
  
• The MORPHY program (electron density analysis).
  
• The MOTECC program (ab initio, Hylleraas, Molecular Dynamics, Brownian, visualization).
  
• The MULTIMODE program (multidimensional vibrations).
  
• The NACCESS program (solvent accessible surface).
  
• The Num2D program (2D numerical HF).
  
• The Orbis program (simple Hückel).
  
• The OSET program (synthesis planning).
  
• The POLYRATE/MORATE/GAUSSRATE programs (dynamics).
  
• The PROSPECT programs (homology modelling).
  
• The QMcBeaver program (quantum Monte Carlo).
  
• The QmcMol program (quantum Monte Carlo).
  
• The RED program (RESP charge fitting).
  
• The SCWRL program (predicts protein sidechain conformations).
  
• The SHELLX program (solves single crystal x-ray structures).
  
• The SMOG program (finds all isomer with a given structural formula).
  
• The SNNS program (neural network simulator).
  
• The SOLVATE program (solvate a macromolecule).
  
• The SOMFA program (3D QSAR).
  
• The Steric program (calculates steric factors).
  
• The SynGen program (synthesis planning).
  
• The X-TOOL program (free energy estimate of protein-ligand interactions).
  
• The UPACK program (crystal structure prediction).
  
• The WODCA program (synthesis planning).
  
• The Zori program (Quantum Monte Carlo).
  

Links to other web sites with lists over software:

• The QCPE archieve has a variety of inexpensive programs.
  
• The CCP5 has a variety of software, mostly for simulation purposes (MD and MC).
  
• The OSC software archieve has a variety of free programs (ftp link).
  
• Scientific applications on Linux, featuring a special section related to chemistry.
  
• The Chemistry Software and Information resources (CSIR) has a section for chemistry software.
  
• Rolf Claessen's Chemistry Software list.
  
• Pascal Bonnet's Chemistry Software list.
  
• Molecular Modelling Software.
  
• Linux4Chemistry.
  
• Chemistry Software.
  
• Linux and Chemistry.
  
• The theoretical chemistry group at the University of Stuttgart has a nice compilation of chemistry links.
  
• The Network Science Corporation has a list over computational chemistry software.
  
• The ACCVIP has a list over computational chemistry resources.
  
• The Genamics SoftwareSeek has a large list of software for PC, Mac and UNIX platforms.
  
• www.drugdesign.org has a list of many links and other useful information.