Software for Atomic Scale Education and Research

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:

Design and Visualization

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Classical Mechanics and Molecular Dynamics

  • Amber (Commercial)
  • AMMP (Non-commercial)
  • Boss (Commercial)
  • CHARMM (Commercial)
  • Desmond (Non-commercial)
  • EGO (Biomolecular MD; non-commercial)
  • Gromacs (Non-commercial)
  • GROMOS (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)
  • PyMD (Python library for flexible multi-scale molecular dynamics simulation; non-commercial)
  • ReaxFF (Reactive molecular dynamics; semi-commerical)
  • Tinker (Non-commercial)
  • SageMD (Semi-commercial)
  • XMD (non-commercial)
  • Yasara (commercial)

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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)
  • CFOUR (Coupled Cluster methods; non-commercial)
  • 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

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Non-Profit Research groups

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Forums

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Databases & Supplementary Tools (beyond atomistics)

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