biology/gabedit 2.4.8nb26 NetBSD

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.

Major features

* Gabedit can create 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, (partially) ErgoSCF 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. * 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).