Gabedit Changelog

New in version 2.4.0

September 29th, 2011
  • Minor bugs have been fixed.
  • NWChem is now supported.
  • The native Windows games is now supported.

New in version 2.3.5 (January 21st, 2011)

  • Minor bugs were fixed.
  • Atoms can be fixed during a molecular dynamics simulation.
  • Migration from Cairo to OpenGL for drawing the geometry window.
  • Migration from gtkglarea to GtkGLExt.
  • Parallelization using OpenMP.

New in version 2.3.0 (July 12th, 2010)

  • Minor bugs were fixed.
  • The user can read the orbitals, geometry and normal modes from a fchk Gaussian file.
  • One can read the orbitals from the new mopac aux file format (including the compressed format).
  • Several new options in XYPlot and ContoursPlot windows (insert text, line, arrow, images, new themes...).
  • The bond lengths can be fixed during a MD simulation.
  • Partial optimization is now possible with the MM potential.
  • Implementation of a tool to predict the masses and abundances of the isotopes for a given molecule. Implementation of a tool to compute the electrophilic, nucleophilic and radical susceptibilities for a molecule.

New in version 2.2.0 (May 30th, 2009)

  • Minor bugs were fixed
  • All geometric changes can be undone and redone using the Undo and Redo (u/U or Ctrl z/Ctrl y)
  • The user has complete control over the bonds displayed in a drawing.
  • The drawing of the molecule atom by atom have been simplified.
  • The drawing of the molecule fragment by fragment have been simplified.
  • Gabedit read connectivities from gabedit, hin, pdb, mol2 and mol files.
  • The user can set the value of the distance, bond angle and dihedral angle.
  • A Molecular dynamics conformational search is implemented using a MM potential (Amber 99).
  • A Molecular dynamics conformational search is implemented using a Semi-Empirical method (from Open Mopac or PCGamess).
  • Migration from GDK drawing functions to Cairo: Cross-device Rendering for Vector Graphics.
  • Cairo is now used for the XYplot gabedit widget(used by gabedit for draw spectrums).
  • Cairo is now used for the geometry drawing window.
  • Geometry can be exported in eps, ps, pdf or svg file.
  • The curves of XYplot window can be exported in eps, ps, pdf or svg file.
  • New tool for compute distance between 2 points on XYPlot window. "Control + shift button" can be used for do a zoom on XYPlot window.
  • The new version of PCGamess (firefly) is now supported

New in version 2.1.13 (December 12th, 2008)

  • Minor bugs were fixe
  • A Molecular dynamics conformational search is implemented using a MM potential (Amber 99).
  • A Molecular dynamics conformational search is implemented using a Semi-Empirical potential (using MOPAC or PCGAMESS).
  • One can optimize the geometry interactively using MOPAC or PCGamess semi-empirical method, from the Draw Geometry window
  • Migration from GDK drawing functions to Cairo: Cross-device Rendering for Vector Graphics. Cairo is now used for the XYplot gabedit widget(used by gabedit for draw spectrums). Cairo is now used for the geometry drawing window.
  • Geometry can be exported in eps, ps, pdf or svg file. The curves of XYplot window can be exported in eps, ps, pdf or svg file.
  • New tool for compute distance between 2 points on XYPlot window. "Control+left button" can be used for do a zoom on XYPlot window.
  • The new version of PC Gamess/Firefly is now supported