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Gabedit |
| version 2.2.0 |
| About Gabedit |
Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, PCGamess and Q-Chem.
Gabedit is a graphical interface for Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, PCGamess and Q-Chem computational chemistry packages. It 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 be exported to various formats, including animations.
Requirements
This application requires GTK+ version 2.14+.
Other dependencies include:
OpenGL or Mesa3D
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| Latest Version: 2.2.0 |
Here is a list of the significant changes between 2.2.0 and 2.1.8:
* Minor bugs were fixed
* All geometric changes can be undone and redone (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
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