All releases of Gabedit
Release Notes: Minor bugs have been fixed. NWChem is now supported. The native Windows gamess is now supported.
Release Notes: 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.
Release Notes: 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.
Release Notes: 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 formats.
Release Notes: 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.
Release Notes: Bugs were fixed. PCGamess and Q-Chem are now supported. The ONIOM method of Gaussian is now supported. Simulated Annealing with Molecular Dynamics is implemented in Gabedit (using Amber 99 molecular mechanics parameters). New windows for draw IR, Raman, NMR, and UV/Visible spectrum are implemented.
Release Notes: Bugs were fixed. Gamess-US, Gaussain, Molcas, Molpro, and MPQC are now supported.
Release Notes: Bugs were fixed. Gaussain, Molcas, Molpro, and MPQC are now supported. This version can now create a Povray file for geometry, surfaces (including color-coded surfaces) and contours (color-coded). It can now visualize several surfaces, and can now display hydrogen bonds.
Release Notes: Bugs were fixed. You can now read frequencies and normal modes from an ADF (version 2004) output file. You can now create a MNG (or GIF) animated file (for vibration and rotation).
Release Notes: Gabedit is now a GUI for Molcas software.
