Gabedit 2.2.0

Gabedit is a graphical user interface to computational chemistry packages like Gaussian, Molcas, MPQC, OpenMopac, Gamess-US, Molpro, PCGamess and Q-Chem.

Gabedit can display a variety of calculation results including support for most major molecular file formats. The advanced "Molecule Builder" allows to rapidly sketch in molecules and examine them in 3D. Graphics can also be exported to various

Main features:
- Gabedit can Creates input file for GAMESS(US), GAUSSIAN, MOLCAS, MOLPRO , MPQC, OpenMopac, PCGamess and Q-Chem.
- Gabedit can graphically display a variety of Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, PCGamess, Q-Chem and (partially) ADF calculation results, including the following
- - Molecular orbitals.
- - Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties.
- - Surfaces may be displayed in solid, translucent and wire mesh modes. they are can be colorcoded by a separate property.
- - Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes and the principal axes of the molecule.
- - Animation of the normal modes corresponding to vibrational frequencies.
- - Animation of the rotation of geometry, surfaces, contours, planes colorcoded, xyz and the principal axes of the molecule.
- - Animation of contours, Animation of planes colorcoded.
- Gabedit can display UV-Vis, IR and Raman computed spectra.
- Gabedit can generate a povray file for geometry (including hydrogens bond),surfaces (including colorcoded surfaces), contours, planes colorcoded.
- Gabedit can save picture in BMP, JPEG, PNG, PPM and PS format.
- Gabedit can generate automatically a series of pictures for animation (vibration, geometry convergence, rotation, contours, planes colorcoded).
- Simulated Annealing with Molecular Dynamics is implemented in Gabedit (using Amber 99 molecular mechanics parameters).

Enhancements
- 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