http://gabedit.sourceforge.net/ GUI for computational chemistry packages en http://blogs.law.harvard.edu/tech/rss allouchear@users.sourceforge.net allouchear@users.sourceforge.net http://gabedit.sf.net * Minor bugs were fixed, * 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. http://gabedit.sf.net Minor bugs were fixed, including this due to reordering of atoms in a molden file created by Molpro. The bug due to carch after the click on the new Gaussian input icon has fixed. Gabedit can draw ECD spectrum. Gabedit can EXPORT the opengl window in a eps, ps, pdf and svg file. The user can change the coordinates (in XYZ editor), bond, angle and diherdral (in Z-matrix editor) directly from the list of the editor. Gabedit recalculate the bond, angle and dideral angle value after a change of the atomic connectivity index. The user can set a title for the openGL window (Set/Title) Gabedit can create slides for several orbitals by one click(Orbitals/Slideshow). Under unix, the user can run gamess without any changes to the scripts of gamess. Gabedit load the eps charges from a mopac output file(last geometry) if these is available http://lasim.univ-lyon1.fr/perso/allouche/gabedit/downloadDev.php Minor bugs were fixed, including this due to reordering of atoms in a molden file created by Molpro. The bug due to carch after the click on the new Gaussian input icon has fixed. Gabedit can draw ECD spectrum. Gabedit can EXPORT the opengl window in a eps, ps, pdf and svg file. The user can change the coordinates (in XYZ editor), bond, angle and diherdral (in Z-matrix editor) directly from the list of the editor. Gabedit recalculate the bond, angle and dideral angle value after a change of the atomic connectivity index. http://lasim.univ-lyon1.fr/perso/allouche/gabedit/download.php Minor bugs were fixed. Mopac2007 (openmopac.net) is now supported Gabedit can read the natural orbitals from Gaussian output file Gabedit can show SAS surface Gabedit can compute (and show) the Molecular Electrostatic Potential. MEP Can be calculated from atomic charges or from electronic density using the Multigrid method. The surface for any function can be color mapped by the MEP. New algorithm for compute NMR spectrum. You can export the XY plot in svg format. http://gabedit.sourceforge.net A new version of Gabedit (2.1.0) is available. Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC PCGamess and Q-Chem. https://lists.sourceforge.net/lists/listinfo/gabedit-users A new mailing lists has created. This mailing list is for users to help other users.