List of computational chemistry software

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

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

Molecular dynamics

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

Molecular modeling software

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

Cheminformatics, docking, and modeling

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