Gabedit for Windows Publisher's description
from llouche abdul-Rahman
Gabedit is a graphical user interface to computational chemistry packages like Gamess-US
Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess and Q-Chem
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.
* Gabedit can Creates input file for GAMESS(US), GAUSSIAN, MOLCAS, MOLPRO , MPQC, OpenMopac, Orca, PCGamess and Q-Chem.
* Gabedit can graphically display a variety of Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess, Q-Chem and (partially) ADF calculation results, including the following
o Molecular orbitals.
o Surfaces from the electron density, electrostatic potential, NMR shielding density, and other properties.
o Surfaces may be displayed in solid, translucent and wire mesh modes. they are can be colorcoded by a separate property.
o Contours (colorcoded), Planes colorcoded, Dipole. XYZ axes and the principal axes of the molecule.
o Animation of the normal modes corresponding to vibrational frequencies.
o Animation of the rotation of geometry, surfaces, contours, planes colorcoded, xyz and the principal axes of the molecule.
o 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 hydrogen's 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).
What's New in This Release:В· Reading of orbitals, geometry and normal modes from a fchk Gaussian file.
В· Minor bugs were fixed (The label bug under XYPlot window,with gtk2.18 has been fixed)
В· Reading of orbitals from the new mopac aux file format (including the compressed format).
В· Several new options in XYPlot and ContoursPlot windows (insert text, line, arrow, images, new themes...)
В· The bond lengths can be fixed during a MD simulation.
В· Partial optimization is now possible with the MM potential.
В· Computing of spatial overlap matrix .
В· A contours plotting tool has been implemented.
В· 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/
В· Implementation of a tool to compute the electrophilic, nucleophilic and radical susceptibilities for a molecule.
System Requirements:В· GTK+ 1.2.7 or higher (but not gtk+2.0).
Program Release Status: New Release
Program Install Support: Install and Uninstall