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List of computational chemistry software

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This is a list of computational chemistry software used for electronic structure calculations, molecular property prediction, and related simulations. The programs listed below implement methods such as Hartree–Fock, Post–Hartree–Fock, density-functional theory, and relativistic formalisms for molecular, biological, and solid-state chemistry systems.

Quantum chemistry

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See also: List of quantum chemistry and solid-state physics software
Software Primary domain / method License
ABINIT DFT / solid-state Open-source
ACES Coupled-cluster / ab initio Free
ADF DFT / relativistic Commercial
BigDFT Wavelet-based DFT Open-source
CASTEP Plane-wave DFT / solid-state Commercial
Columbus Multireference ab initio Free
CP2K DFT / MD / QM/MM Open-source
CRYSTAL Periodic DFT / solid-state Commercial
Dalton HF / DFT / response theory Open-source
DIRAC Relativistic quantum chemistry Open-source
DMol3 DFT Commercial
FHI-aims All-electron DFT Free
Firefly HF / DFT / post-HF (GAMESS fork) Free
FLEUR FLAPW DFT (solid-state) Open-source
FreeON Linear-scaling DFT Open-source
GAMESS (US) HF / DFT Free
GAMESS (UK) HF / DFT Free
Gaussian HF / DFT / post-HF Commercial
Jaguar DFT / QM Commercial
MADNESS Multiresolution adaptive DFT Open-source
Massively parallel quantum chemistry Electronic structure frameworks Open-source
MOLCAS Multiconfigurational QC Open-source
MOLPRO High-level ab initio Commercial
MOPAC Semi-empirical QM Open-source
NWChem HF / DFT / MD / QM/MM Open-source
Octopus TDDFT / real-space DFT Open-source
ONETEP Linear-scaling DFT Commercial
PARSEC Real-space DFT Open-source
PLATO Linear scaling DFT Open-source
PQS HF / DFT / post-HF Commercial
PSI4 HF / DFT / post-HF Open-source
PySCF Quantum chemistry framework Open-source
Q-Chem HF / DFT / post-HF Commercial
Qbox First-principles MD Open-source
Quantum ESPRESSO Plane-wave DFT Open-source
SIESTA DFT with numerical atomic orbitals Open-source
TeraChem GPU-accelerated QM Commercial
TURBOMOLE DFT / post-HF Commercial
VASP Plane-wave DFT Commercial
WIEN2k Full-potential LAPW DFT Commercial
YAMBO Many-body perturbation theory (GW/BSE) Open-source

Molecular dynamics

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See also: Comparison of software for molecular mechanics modeling
Software Primary domain / method License
Abalone Molecular mechanics / MD Commercial
Advanced Simulation Library GPU molecular simulation Open-source
AMBER Biomolecular dynamics Commercial
Ascalaph Designer Molecular mechanics / MD Free
BALL Biomolecular simulation framework Open-source
Biskit MD analysis Open-source
Car–Parrinello molecular dynamics First-principles MD Open-source
CHARMM Molecular mechanics / molecular dynamics / biomolecular simulations Commercial
Discovery Studio MD / modeling Commercial
GROMACS Classical MD Open-source
LAMMPS MD / particle simulation Open-source
Molden Visualization + interface for MD/QC Free
MOE MD / modeling Commercial
NAMD Biomolecular MD Open-source
Newton-X Surface hopping MD Open-source
OpenAtom First-principles MD Open-source
OpenMM GPU-accelerated MD Open-source
RMG Kinetic modeling / reactive MD Open-source

Molecular modeling software

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See also: Molecular design software and List of protein-ligand docking software
Software Primary domain / method License
Abalone Molecular mechanics / MD Commercial
AlphaFold Protein structure prediction Open-source
Amsterdam Density Functional DFT / QM modeling Commercial
APBS Electrostatics / biomolecules Open-source
Ascalaph Designer Molecular modeling / MD Free
AutoDock Molecular docking Open-source
Avizo Visualization / modeling Commercial
Avogadro Molecular modeling / visualization Open-source
BALL Biomolecular modeling / MD Open-source
BIOVIA Molecular modeling suite Commercial
BOSS Molecular mechanics Commercial
Chemical Computing Group Molecular modeling / docking Commercial
Chemical WorkBench Kinetics / modeling Commercial
Cn3D 3D visualization / structure Free
CoNTub Modeling tubular structures Free
Coot Crystallography / model building Open-source
CP2K QM/MM / modeling Open-source
CS-ROSETTA Protein modeling Open-source
CYANA NMR structure modeling Commercial
DOCK Molecular docking Open-source
Empire Molecular modeling Commercial
ESyPred3D Homology modeling Free
ECCE Visualization / workflow Open-source
EzMol Molecular visualization Free
FlexAID Molecular docking Free
Folding@home Distributed MD / protein folding Open-source
FoldX Protein stability / modeling Commercial
Glide Molecular docking Commercial
Jmol Molecular visualization Open-source
Khimera Molecular modeling Commercial
Lead Finder Molecular docking Commercial
LeDock Molecular docking Commercial
LigandScout Pharmacophore modeling / docking Commercial
LIGPLOT Ligand-protein interactions visualization Free
MacroModel Molecular mechanics / modeling Commercial
MBN Explorer Molecular dynamics / modeling Commercial
MODELLER Homology modeling Open-source
Molden Visualization / analysis Free
Molecular Discovery Molecular modeling suite Commercial
Molecular Modelling Toolkit Molecular modeling / scripting Open-source
MOE Molecular modeling suite Commercial
Molecular Playground Visualization / learning tool Free
Molekel Molecular visualization Open-source
Ms2 Molecular modeling Free
NUPACK Nucleic acid structure modeling Open-source
ParaSurf Surface analysis / modeling Commercial
PyMOL Molecular visualization Commercial
QuteMol Molecular visualization Open-source
RAPTOR Molecular modeling Commercial
RasMol Molecular visualization Open-source
rDock Molecular docking Commercial
Schrödinger Molecular modeling suite Commercial
Scigress Molecular modeling suite Commercial
ShelXle Crystallography modeling Open-source
Sirius visualization software Molecular visualization Commercial
Spartan Molecular modeling / QM Commercial
Swiss-model Homology modeling Free
Chimera Molecular modeling / visualization Open-source
VMD MD visualization / analysis Open-source
VOTCA Coarse-grained MD / modeling Open-source
WHAT IF Structure modeling / analysis Commercial
Winmostar Molecular modeling / QM / MD / workflow Commercial
YASARA Molecular modeling / visualization Commercial

Cheminformatics, docking, and modeling

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See also: List of cheminformatics toolkits
Software Primary domain / method License
AIMAll Atoms-in-molecules analysis Commercial
AlvaDesc Molecular descriptors / QSAR Commercial
Atomistix ToolKit Nanomaterials modeling Commercial
Atomistix Virtual NanoLab Visualization / workflow Commercial
Autochem Molecular modeling Commercial
Avogadro Molecular modeling / visualization Open-source
Biskit Bioinformatics / MD analysis Open-source
Chemicalize Web cheminformatics Commercial
Chemistry Development Kit Cheminformatics / molecular modeling toolkit Open-source
Chemical WorkBench Kinetic modeling Commercial
CHEMKIN Reaction kinetics Commercial
CrystalExplorer Crystal structure analysis Commercial
EzMol Molecular visualization Free
Gabedit QM/MD GUI Open-source
Ghemical Molecular modeling Open-source
Glide (docking) Docking Commercial
JME Molecule Editor 2D molecule editor Free
JOELib Cheminformatics Open-source
Khimera Molecular modeling Commercial
Molecular design software Molecular modeling suite Commercial
Open Babel Cheminformatics / file conversion / molecular toolkit Open-source
Pipeline Pilot Cheminformatics workflow Commercial
RDKit Cheminformatics and ML Open-source
SAMSON Modeling platform Commercial
Scigress Molecular modeling Commercial
SHELX Crystallographic refinement Open-source
Spartan QM + molecular modeling Commercial

Utilities and frameworks

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See also: List of software for Monte Carlo molecular modeling
Software Primary domain / method License
Aqion pH / aqueous chemistry modeling Free
Cantera Chemical kinetics / thermodynamics Open-source
CASINO Quantum Monte Carlo Open-source
CONQUEST Linear-scaling DFT Open-source
COSILAB Combustion modeling Commercial
DP code Density-functional perturbation theory Open-source
EXC code Excited-state calculations Open-source
ECCE Workflow / visualization Open-source
FDMNES X-ray spectroscopy calculations Open-source
Internal Coordinate Mechanics Conformational modeling Open-source
Kinetic PreProcessor Chemical kinetics Free
LHASA Retrosynthetic planning Free
NanoLanguage Scripting language for ATK Commercial
OctaDist Geometry analysis Open-source
Quantum Chemistry Program Exchange QC source code archive
Mixed licenses
Spinach Spin dynamics simulations Open-source
Valence bond programs VB theory packages
Mixed licenses

See also

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References

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