Gabedit – GUI to computational chemistry packages

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:
  • 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.
• 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.
• Read the orbitals from GENNBO files.
• NWChem support.
• Computing of pair radial distribution.
• RMSD tool.
• Reading dipoles from a ADMP output file and computing of the auto correlation dipole function.
• DFT (Discret Fourier transform) tool added to XYPlot window.

Website: gabedit.sourceforge.net
Support: Manual
Developer: Abdul-Rahman Allouche
License: BSD License

Gabedit is written in C. Learn C with our recommended free books and free tutorials.

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