Gabedit

Gabedit is a Graphical User Interface to Gaussian, Molcas, Molpro and MPQC computational chemistry packages.

Gabedit includes graphical facilities for generating keywords and options, molecule specifications and ther input sections for even the most advanced calculation types Gabedit includes an advanced Molecule Builder.

You can use it to rapidly sketch in molecules and examine them in three dimensions. You can build molecules by atom, ring, group, amino acid and nucleoside. You can also read geometry from a file. Most major molecular file formats are supported.

Gabedit includes a Gaussian, Molcas, Molpro and MPQC Calculation Setup window which allows you to set up Gaussian, Molcas, Molpro and MPQC jobs in a simple and straightforward manner.

Gabedit includes a text editor for editing Molcas, Molpro, Gaussian and MPQC input files.

Gabedit can graphically display a variety of Gaussian, Molcas, Molpro, MPQC 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.
· Surfaces can be colored 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, surface, dipole, xyz and the principal axes of the molecule.
· Animation of contours.
· Animation of colorcoded planes.

Gabedit can display IR and Raman computed spectra. Gabedit can generate a povray file for geometry (atoms + bonds, including hydrogen's bond), surfaces (including colorcoded surfaces), contours, colorcoded planes.

Gabedit can save picture in PPM, BMP , (JPEG) and PS format. Gabedit can generate automatically a series of pictures for animation (vibration, geometry convergence, rotation, contours, colorcoded planes)

What is new in this release:

• Minor bugs have been fixed.
• NWChem is now supported.
• The native Windows games is now supported.

What is new in version 2.3.5:

• 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.

What is new in version 2.3.0:

• 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.

What is new in version 2.2.0:

• 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

What is new in version 2.1.13:

• 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

Requirements:

• gtk+