What's new in Gabedit 2.3.6
Apr 7, 2011
New in Gabedit 2.3.5 (Apr 7, 2011)
- Minor bugs fixed.
- Atoms can be fixed during MD.
- Migration from Cairo to OpenGL for Drawing of the geometry.
- Migration from gtkglarea to GtkGLExt.
- Parallelization using OpenMP. Parallelized Code :
- Computing of Grid for Orbitals, Electronic density, Electrostatic potential (Multigrid Method)
- Computing of AIM charges
- Computing of Coulomb integral
- Computing of Spatial overlap integral
- Computing of MM potential and its gradients
- Computing of NMR spectra
New in Gabedit 2.3.0 (Jul 14, 2010)
- Reading of orbitals, geometry and normal modes from a fchk Gaussian file.
- Minor bugs were fixed (The label bug under XYPlot window,with gtk2.18 has been fixed)
- Reading of orbitals from the new mopac aux file format (including the compressed format).
- Several new options in XYPlot and ContoursPlot windows (insert text, line, arrow, images, new themes...)
- The bond lengths can be fixed during a MD simulation.
- Partial optimization is now possible with the MM potential.
- Computing of spatial overlap matrix .
- A contours plotting tool has been implemented.
- Implementation of a tool to predict the masses and abundances of the isotopes for a given molecule. Atomic weights and isotopic compositions for All Elements are taken from http://physics.nist.gov/PhysRefData/Compositions/
- Implementation of a tool to compute the electrophilic, nucleophilic and radical susceptibilities for a molecule.
New in Gabedit 2.2.0 (Jun 1, 2009)
- Implementation of reaction path calculation with openmopac
- Translation and rotation are removed to begin of a MD simulation for a Maxwel-Bolzmann velocity distribution
New in Gabedit 2.0.7 (Jan 5, 2007)
- Bugs were fixed.
- This version can compute and visualize ELF(Electron Localized function) using the MO.
- This version can read the MD trajectory from a Gaussian output file.
- An "Unit conversion utility" is implemented in this version