Gabedit is a graphical interface for the FireFly, Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, ORCA, and Q-Chem computational chemistry packages. It includes a 3D molecule editor and viewer. Most major molecular file formats are supported, and graphics can be exported in many formats.
Minor bugs were fixed. Atoms can be fixed during a molecular dynamics simulation. Migration from Cairo to OpenGL for drawing the geometry window. Migration from gtkglarea to GtkGLExt. Parallelization using OpenMP.
Minor bugs were fixed. The user can read the orbitals, geometry, and normal modes from a fchk Gaussian file. It can also read the orbitals from the new mopac aux file format (including the compressed format). The bond lengths can be fixed during an MD simulation. Partial optimization is now possible with the MM potential. A tool was implemented to predict the masses and abundances of the isotopes for a given molecule. A tool was implemented to compute the electrophilic, nucleophilic, and radical susceptibilities for a molecule.
Minor bugs have been fixed. All geometric changes can now be undone
and redone. The user has complete control over the bonds displayed in
a drawing. The user can set the value of the distance, bond angle,
and dihedral angle. A Molecular dynamics conformational search is
implemented using an MM potential (Amber 99) or a Semi-Empirical
potential (from Open Mopac or PCGamess). Migration from GDK drawing
functions to Cairo provides cross-device rendering for vector graphics.
Geometry and curves can be exported in EPS, PS, PDF, or SVG file
Minor bugs were fixed. Gabedit can draw ECD spectrum. You can export the OpenGL window in an EPS, PS, PDF, or SVG file. The user can change the coordinates (in an XYZ editor), bond, angle, and diherdral (in a Z-matrix editor) directly from the list of the editor. Gabedit can create slides for several orbitals with one click. Under Unix, the user can run gamess without any changes to the scripts of gamess. Gabedit can load the EPS charges from a mopac output file if one is available.