Web sites related to Molecular Modelling software

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:

  • ACESprogram.
  • CRUNCH program
  • DALTON program.
  • Jaguar program.
  • GAMESS-UK program.
  • GAMESS-US program
  • Gaussian program
  • MESSKit program.
  • MOLCAS program.
  • MOLPRO program.
  • MPQC program.
  • Turbomole program.

    • Pure DFT programs:

  • ADF program.
  • AllChem program.
  • CarPar program (Car-Parrinello dynamics).
  • DeFT program.
  • DeMon program.
  • DGauss program.
  • DMOL program.
  • FHI98md program (Car-Parrinello dynamics).
  • JEEP program (Car-Parrinello dynamics).
  • VASP program (modified Car-Parrinello type dynamics)

  • Relativistic electronic structure programs:
  • DIRAC program.
  • MOLFDIR program.

    • Semi-empirical electronic structure programs:

  • Ampac program.
  • DYNAMO program.
  • ICON-EDit/BICON-CEDiT programs (extended Hückel).
  • MOPAC/MOZYME programs.
  • MOPAC2000 program (see also Schrodinger Inc.).
  • Winmopac program.
  • ZINDO program.

  • AMBER program.
  • Biomer program.
  • CHARMM program.
  • Chem3D program.
  • Chemical program.
  • Dynamo program (includes also QM/MM methods)
  • Galaxy program.
  • MMTK (Molecular Modelling Toolkit) program.
  • MOE program.
  • MODELLER program (ftp link).
  • Accelry (former MSI) (Cerius2/Insight/Discover...) programs.
  • GROMOS program.
  • Hyperchem program.
  • MacroModel program.
  • PC-Model program
  • X-PLOR program.

    • Molecular Dynamics and Monte Carlo programs:

  • ARTWork program.
  • BIGMAC program (Monte Carlo).
  • BOSS program (Monte Carlo).
  • GCMC program (Grand Canonical Monte Carlo).
  • Gibbs program (Monte Carlo).
  • ORAC program.
  • DL_POLY program.
  • DYNAMO program.
  • EGO program.
  • GROMACS program.
  • LAMMPS program.
  • MACSIMUS program.
  • MDynaMix program.
  • MOIL program.
  • Moldy program.
  • MOSCITO program.
  • NAMD program.
  • PMD program.
  • Q program.
  • SIgMA program.
  • YASARA program.

    • Visualization and Analysis programs:

  • BioModel program.
  • Chemical program.
  • Chime program.
  • Garlic program.
  • Gdis program.
  • gdpc program.
  • Gnuplot program.
  • gOpenMol program.
  • GRASP/GRASS programs.
  • HOLE program.
  • ICM program.
  • JChemPaint program.
  • Jmol program.
  • mdxvu program.
  • MICE program.
  • MidasPlus program.
  • MOIL-View program.
  • Molda program.
  • Molden program.
  • Moldraw program.
  • Molekel program.
  • MOLMOL program.
  • MolSurf program.
  • MolView program.
  • AOMix/ALP-vibro programs.
  • Mopd programs.
  • MOVIEMOL program.
  • OrbDraw program.
  • ORTEP program.
  • PovChem program.
  • PyMOL program.
  • Qmol program.
  • RasMol program (UCB enhanced version).
  • Raster3D program.
  • Re_View program.
  • Ribbons program.
  • RNAVis program.
  • spock program.
  • STING program.
  • Swiss-PdbViewer program.
  • TURBO program.
  • WinMGM program.
  • VMD program.
  • VU program.
  • VMOVIEC/WMOVIEW programs.
  • ViewMol program.
  • Visualize program.
  • WebLab Viewer program.
  • WebMol program (Java based).
  • Vega program.
  • WHAT IF program.
  • XBS program.

    • Other programs:

  •  QCPE archieve has a variety of inexpensive programs.
  •  CCP5 library has a variety of software, mostly for simulation purposes (MD and MC).
  •  OSC software archieve has a variety of free programs (ftp link).
  •  AIM200 program (electron density analysis, an updated verson of AIMPAC).
  •  AIMPAC program (electron density analysis).
  •  Babel program (file format interchange).
  •  Batchman program (GUI for e.g Gamess and Mopac).
  •  CAMEO program (chemical transformations, synthesis planning).
  •  Chemsol/Molaris programs (solvation and free energies via Langevin dipole approach).
  •  CRYSTAL program (electronic structure calculations on periodic systems).
  •  DelPhi program (Poisson-Boltzmann solver).
  •  DOIT program (dynamics).
  •  Gepasi program (kinetics simulation).
  •  Hückel program (simple Hückel).
  •  Hückel program (simple Hückel).
  •  Isoeff program (isotope effects).
  •  LHASA program (synthesis planning).
  •  OSET program (synthesis planning).
  •  POLYRATE/MORATE/GAUSSRATE programs (dynamics).
  • Mol2Mol program (file format interchange).
  • MOLSCAT program (non-reactive scattering).
  • MORPHY98 program (electron density analysis).
  • MULTIMODE program (multidimensional vibrations).
  • NACCESS program (solvent accessible surface).
  • Num2D program (2D numerical HF).
  • OSET program (synthesis planning).
  • POLRARIS program (electrostatics, solvation free energies).
  • SHELLX program (solves single crystal x-ray structures).
  • SMOG program (finds all isomer with a given structural formula).
  • SOLVATE program (solvate a macromolecule).
  • SOMFA program (3D QSAR).
  • SPECTRO program (calculates rotational-vibrational spectra).
  • Steric program (calculates steric factors).
  • SYNCHEM program (synthesis planning).
  • SynGen program (synthesis planning).
  • TheRate program (dynamics).

    • Links to other web sites with lists over software:

  • Scientific applications on Linux, featuring a special section related to chemistry.
  • Rolf Claessen's Chemistry Software list.
  • Linux4Chemistry.
  • Linux and Chemistry.
  • Scientific Applications on Linux.
  • The theoretical chemistry group at the University of Stuttgart has a nice compilation of chemistry links.
  • Network Science Corporation has a list over computational chemistry software.
  • ACCVIP has a list over computational chemistry resources.
  • Genamics SoftwareSeek has a large list of software for PC, Mac and UNIX platforms.
  •  ANTAS software links has many links relevant to computational chemistry.


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