Gabedit
 Gabedit is a
graphical user interface to Gamess-US,
Gaussian, Molcas, Molpro, MPQC,
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 users to rapidly sketch in molecules and
examine them in 3D.
Graphics can be exported to various formats, including
animations.
Features include:
- Creates input file for GAMESS(US),
GAUSSIAN, MOLCAS, MOLPRO
, MPQC,
OpenMopac, PCGamess and Q-Chem
- Graphically display a variety of Gamess-US,
Gaussian,
Molcas,
Molpro, MPQC,
OpenMopac, PCGamess, Q-Chem and (partially) ADF
calculation results, including the following:
- 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
- Displays UV-Vis, IR and Raman computed spectra
- Generates a povray file for geometry (including hydrogen's
bond),surfaces (including colorcoded surfaces), contours, planes
colorcoded
- Automatically generate 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)
- Save images in BMP, JPEG, PNG, PPM and PS formats
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Last Updated Sunday, January 24 2010 @ 06:07 AM EST
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