Computational Chemistry

Commercial/ Proprietary Packages

  • Gaussian-09 vA02

Free or Open Source

  • GAMESS-UK - General ab initio quantum chemistry package
  • GAMESS-UK - General ab initio quantum chemistry package
  • PC-GAMESS - General ab initio quantum chemistry package
  • DALTON
  • NW-CHEM
  • Avogadro - Advanced molecular editor
  • Gabedit - Graphical user interface to computational chemistry packages
  • MOSCITO - Performs molecular dynamics simulations of rigid and/or flexible molecules
  • MPQC- Computes the properties of molecules, ab initio
  • Open Babel - Converts and manipulates chemical data files
  • PyMOL - OpenGL? molecular graphics system written in Python

Other general Chemistry software

  • apbs Available versions: 1.0.0-r1 ~1.2.0 {arpack blas debug doc mpi openmp python} Homepage: http://apbs.sourceforge.net/ Description: Software for evaluating the electrostatic properties of nanoscale biomolecular systems

  • arp-warp-bin Available versions: ~7.0.1-r1!f Homepage: http://www.embl-hamburg.de/ARP/ Description: ARP/wARP is a software for improvement and interpretation of crystallographic electron density maps

  • avogadro Available versions: ~0.9.8 ~0.9.9 ~1.0.0 {glsl python} Homepage: http://avogadro.sourceforge.net/ Description: Advanced molecular editor that uses Qt4 and OpenGL?

  • babel Available versions: ~1.6 ~1.6-r1 Homepage: http://smog.com/chem/babel/ Description: Babel is a program to interconvert file formats used in molecular modeling.

  • burrow-owl Available versions: ~*1.2 {examples} Homepage: http://burrow-owl.sourceforge.net/ Description: Visualize multidimensional nuclear magnetic resonance (NMR) spectra

  • caver Available versions: *0.99.2!f ~*0.99.4!f {pymol} Homepage: http://viper.chemi.muni.cz/caver/ Description: Rapid, accurate and fully automated calculation of pathways leading from buried cavities to outside solvent in static and dynamic protein structures

  • cns Available versions: *1.1!f ~*1.2!f ~*1.2-r1!f 1.2.1!f ~1.2.1-r1!f {debug openmp test} Homepage: http://cns.csb.yale.edu/ Description: Crystallography and NMR System

  • coot Available versions: *0.1.2!m ~*0.3.1 ~*0.3.3 **0.4_pre2-r549 {new-interface} Homepage: http://www.biop.ox.ac.uk/coot/ Description: Crystallographic Object-Oriented Toolkit for model building, completion and validation

  • ghemical Available versions: *2.01 ~2.10 ~2.95 ~2.98 {gamess mopac7 openbabel seamonkey threads toolbar} Homepage: http://bioinformatics.org/ghemical/ Description: Chemical quantum mechanics and molecular mechanics

  • gopenmol Available versions: ~*3.00-r1 Homepage: http://www.csc.fi/gopenmol Description: gOpenMol is a tool for the visualization and analysis of molecular structures

  • jmol Available versions: ~11.0.3-r1 {client-only elibc_FreeBSD vhosts} Homepage: http://jmol.sourceforge.net/ Description: Jmol is a java molecular viever for 3-D chemical structures.

  • massxpert Available versions: ~1.7.6 ~2.0.5 {debug doc linguas_fr} Homepage: http://massxpert.org Description: A software suite to predict/analyze mass spectrometric data on (bio)polymers.

  • molscript Available versions: ~2.1.2!f Homepage: http://www.avatar.se/molscript/ Description: Display molecular 3D structures, such as proteins, in both schematic and detailed representations.

  • mopac7 Available versions: ~1.10-r1 ~1.13 ~1.13-r1 ~1.14-r1 {debug} Homepage: http://sourceforge.net/projects/mopac7/ Description: Autotooled, updated version of a powerful, fast semi-empirical package

  • mpqc Available versions: 2.3.1-r1 {debug doc threads tk} Homepage: http://www.mpqc.org/ Description: The Massively Parallel Quantum Chemistry Program

  • openbabel Available versions: 2.0.2 2.2.1 ~2.2.2-r1 ~2.2.3 {doc python swig} Homepage: http://openbabel.sourceforge.net/ Description: interconverts file formats used in molecular modeling

  • ortep3 Available versions: ~*1.0.3 {debug} Homepage: http://www.ornl.gov/sci/ortep/ Description: Thermal ellipsoid plot program for crystal structure illustrations

  • pdb2pqr Available versions: 1.3.0 ~1.4.0-r1 ~1.5.0 {debug doc examples opal} Homepage: http://pdb2pqr.sourceforge.net/ Description: An automated pipeline for performing Poisson-Boltzmann electrostatics calculations

  • platon Available versions: ~*20080702!f ~20080725!f {debug} Homepage: http://www.cryst.chem.uu.nl/platon/ Description: Versatile, SHELX-97 compatible, multipurpose crystallographic tool

  • psi Available versions: *3.2.3 ~3.3.0 {test} Homepage: http://www.psicode.org/ Description: Suite of ab initio quantum chemistry programs to compute various molecular properties

  • pymol Available versions: 0.99_rc10 ~1.0-r1 1.2.1 {apbs shaders} Homepage: http://pymol.sourceforge.net/ Description: A Python-extensible molecular graphics system.

  • rasmol Available versions: ~2.7.2.1.1-r1 Homepage: http://www.openrasmol.org/ Description: Free program that displays molecular structure.

  • shelx Available versions: *20060317!f ~20060317-r1!f {debug dosformat openmp} Homepage: http://shelx.uni-ac.gwdg.de/SHELX/ Description: Programs for crystal structure determination from single-crystal diffraction data

  • sparky Available versions: ~*3.113!m Homepage: http://www.cgl.ucsf.edu/home/sparky/ Description: Graphical NMR assignment and integration program for proteins, nucleic acids, and other polymers

  • viewmol Available versions: ~*2.4.1 Homepage: http://viewmol.sourceforge.net/ Description: Open-source graphical front end for computational chemistry programs

  • webmo Available versions: (6.1.010) ~*6.1.010!f (7.0.003) ~*7.0.003!f (8.0.010) ~8.0.010!f {vhosts} Homepage: http://webmo.net/ Description: Web-based interface to computational chemistry packages

-- RobAllan - 07 Dec 2009

Topic revision: r2 - 08 Dec 2009 - 10:55:27 - RobAllan
 
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