Softpedia >Mac >Math/Scientific >Gabedit >  Changelog

Gabedit Changelog

What's new in Gabedit 2.3.5

Jan 21, 2011
  • Minor bugs fixed.
  • Atoms can be fixed during MD.
  • Migration from Cairo to OpenGL for Drawing of the geometry.
  • Migration from gtkglarea to GtkGLExt.
  • Parallelization using OpenMP. Parallelized Code: Computing of Grid for Orbitals, Electronic density, Electrostatic potential (Multigrid Method), Computing of AIM charges, Computing of Coulomb integral, Computing of Spatial overlap integral, Computing of MM potential and its gradients, Computing of NMR spectra

New in Gabedit 2.3.0 (Jul 12, 2010)

  • Reading of orbitals, geometry and normal modes from a fchk Gaussian file.
  • Minor bugs were fixed (The label bug under XYPlot window,with gtk2.18 has been fixed)
  • Reading of 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.
  • Computing of spatial overlap matrix .
  • A contours plotting tool has been implemented.
  • Implementation of a tool to predict the masses and abundances of the isotopes for a given molecule. Atomic weights and isotopic compositions for All Elements are taken from http://physics.nist.gov/PhysRefData/Compositions/
  • Implementation of a tool to compute the electrophilic, nucleophilic and radical susceptibilities for a molecule.

New in Gabedit 2.2.9 (Jan 22, 2010)

  • Minor bugs were fixed
  • Implementation of a tool to predict the masses and abundances of the isotopes for a given molecule. Atomic weights and isotopic compositions for All Elements are taken from http://physics.nist.gov/PhysRefData/Compositions/
  • Implementation of a tool to compute the electrophilic, nucleophilic and radical susceptibilities for a molecule.

New in Gabedit 2.2.0 (May 30, 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 Gabedit 2.1.18 (Mar 20, 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 Gabedit 2.1.17 (Feb 24, 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 Gabedit 2.1.10 (Sep 9, 2008)

  • Minor bugs were fixe
  • A Molecular dynamics conformational search is implemented using a MM potential (Amber 99). After the heating and equilibrium stages, during the production stage Gabedit selects a number geometries. At the end of the molecular dynamic simulation, each selected geometry is optimized. Finaly the geometries are sorted by energy and saved in a file. Gabedit can also optimize these, interactively, by Mopac or by PCGamess. Gabedit can also creates input files for mopac, PCGamess or Gaussian for a post processing.
  • 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.