CADPAC, the Cambridge Analytic Derivatives Package, is a suite of programs for ab initio computational chemistry calculations. It has been developed by R. D. Amos with contributions from I. L. Alberts, J. S. Andrews, S. M. Colwell, N. C. Handy, D. Jayatilaka, P. J. Knowles, R. Kobayashi, K. E. Laidig, G. Laming, A. M. Lee, P. E. Maslen, C. W. Murray, J. E. Rice, E. D. Simandiras, A. J. Stone, M.-D. Su and D. J. Tozer. at the University of Cambridge since 1981. It is capable of molecular Hartree–Fock calculations, Møller–Plesset calculations, various other correlated calculations and density functional theory calculations.
See also
External links
Computational chemistry software |
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Cheminformatics | Free software |
- Bioclipse
- Blue Obelisk
- Chemistry Development Kit
- ECCE
- JOELib
- OELib
- Open Babel
- RDKit
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Proprietary |
- AlvaDesc
- Canvas
- Chemicalize
- Discovery Studio
- OEChem TK
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Chemical kinetics | Free software | |
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Proprietary |
- Autochem
- Chemical WorkBench
- CHEMKIN
- COSILAB
- DelPhi
- Khimera
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Molecular modelling and visualization | List of molecular graphics systems
Free software |
- Ascalaph Designer
- Avogadro
- BALL
- Biskit
- Gabedit
- Ghemical
- Jmol
- Molekel
- PyMOL
- QuteMol
- RasMol
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Proprietary |
- Abalone
- ACD/ChemSketch
- Atomistix ToolKit
- ChemDraw
- ChemWindow
- EzMol
- Gaussian
- Maestro
- MarvinSketch
- MarvinView
- MODELLER
- Molecular Operating Environment
- SAMSON
- Spartan
- UCSF Chimera
- VIDA
- VMD
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Molecular docking | List of protein-ligand docking software
Free software |
- AutoDock
- AutoDock Vina
- FlexAID
- rDock
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Proprietary |
- Glide
- LeDock
- Molecular Operating Environment
- OEDocking
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Molecular dynamics | |
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Quantum chemistry | Free software | |
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Proprietary |
- ADF
- AMPAC
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- CASINO
- CASTEP
- CPMD
- CRUNCH
- CRYSTAL
- Firefly
- GAMESS (UK)
- GAMESS (US)
- Gaussian
- Jaguar
- MOLCAS
- MOLPRO
- ONETEP
- OpenAtom
- ORCA
- PLATO
- PQS
- Q-Chem
- Quantemol
- Scigress
- Spartan
- TeraChem
- TURBOMOLE
- VASP
- WIEN2k
- XMVB
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Skeletal structure drawing | Free software |
- JChemPaint
- Molsketch
- XDrawChem
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Proprietary |
- ACD/ChemSketch
- BIOVIA Draw
- ChemDoodle
- ChemDraw
- ChemWindow
- JME Molecule Editor
- MarvinSketch
- PICTO
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Others |
- Aqion
- EXC code
- GenX
- GSim
- Mercury
- CrystalExplorer
- ICM (ICM-Browser)
- Materials Studio
- Molden
- OpenChrom
- SASHIMI
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