Chemistry Software

Chemistry Software

Last Updated May 13, 2004

Ab Initio Programs
Chemical Kinetics
Crystallography Programs
- Frodo-TOM
- SIR92
- SIRPOW.92
- Crystallography Source Code Museum - an interesting collection of old codes!
Databases
Density Functional Programs
Desktop Publishing and Molecular Modeling
Modeling
- AccuModel
- AMBER
- Anaconda
- Auto Dock
- BioModel
- BioPad
- Chem-X
- Cobra
- COSMOtherm / COSMO-RS
- DomainFinder
- Escher NG
- Galaxy
- Ghemical
- FANTOM
- HASL
- HINT
- HyperChem
- INTERCHEM
- IsoEff (calculations of kinetic or equilibrium isotope effects)
- Kintecus
- LigBuilder
- MacroModel
- MacSpartan
- MODELLER european miiror
- Mol2D
- Molecular Modelling Toolkit (MMTK)
- Molecular Workbench
- Molgen
- MOLVIB
- Mpa
- MSE_PROP
- MSI's suite
- Multimode
- NAMOT
- NAOMI
- Nucleic Acid Structure Analysis
- pallas
- PCModel
- PDM93
- Procheck
- PROSPECT
- PyMOL
- RASSE
- Sculpt
- SMOG
- UniChem
- Spartan
- stc - Structural thermodynamics calculations
- THERGAS
- TINKER
- VEGA
- XLOGP
Molecular Dynamics Programs
Nomenclature
- Autonom
- ACD/Name
NMR Processing and Prediction
Molecular and Scientific Visualization
- ALP-vibro
- Atomsmith
- CACAO
- CASCADE
- ChemInnovation
- Chime
- ChemTK Lite
- Crystallographica
- Eadfrith
- DisMol (java applet)
- GAR2PED
- Geomview
- gOpenMol
- JCAMP-DX Conversion Program
- JChemPaint
- Jmol
- jmr_bs
- JMV
- Marvin
- Mercury - crystal structure visualization
- MOIL-View
- Molden
- MolEdit
- molgen
- MOLMOL
- Mol2Mol
- Molsee
- moplot2
- Moviemol
- MSE_PROP
- MSI's suite
- psi88
- PyMOL
- Qmol
- rasmol
- ReView
- SciAn
- Spartan
- UniChem
- Molecular Inventor
- Viewmol
- VMD
- ViewMol3D
- WebLab Viewer
- Weblab ViewerLite
- XMakemol
- XMol
- xvibs
Organic Synthesis Planning
QSAR
Semiempirical Programs
Surface Computations
Misc. Programs
- Aimpac - atoms-in-molecules tolpological analysis of electron density
  Aimpac
  Aimpac2000
  BatchMan (a batch manager with interface to MOPAC and GAMESS)
  CACTVS (distributed client/server system for the computation, management, analysis and visualisation of chemical information of any, even dynamically and ad-hoc defined type)
  Calaco (a unit coonversion tool)
  CAMEO (prediction of organic reaction products)
  Chem2Pac (computational chemistry integrator)
  Chemical Calculator
  Chemical Thesaurus
  ChemTK Lite (cheminformatics toolkit providing chemists the ability to visualize, organize, query, and analyze chemical screening data)
  CLiDE (OCR of chemical structures)
  CLIFF (chemical file format converter)
  Ciara (a reaction planning tool)
  JChem (JChem is a development tool for manipulating mixed chemical and corporate data)
  The Linux for Chemistry cdrom project (colleciton of a variety of software for Linux systems)
  MOE (Molecular Operating Environment)
  MultiSimplex (experimetal design and optimization)
  Open Babel (file format conversions)
  PyQuante (suite of programs for writing quantum chemistry software)
  SENECA (Computer Assisted Structure Elucidation (CASE) from NMR)
  Sprout (de novo ligan design)
  Techexplorer (plugin to handle TeX and MathML)
  WebMO (web-based interface to popular computational chemistry programs including Gaussian, MOPAC, and GAMESS)

Steven M. Bachrach / Trinity University / admin@hackberry.chem.trinity.edu