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Junary 2005
Migration from Gtk+1.2 to Gtk+2. All deprecated functions and widgets has removed.
Gabedit is now a GUI for MPQC software.
Gabedit is now a GUI for Molcas.
The M2MSI ascii file (File generated by Molcas)(Orbitals and density ) is now supported.
Gabedit can display the hydrogen bonds.
You can build a nanotube.
You can now visualize the geometry convergence using a Dalton output file.
You can now read (and animate) the normal modes from a Dalton output file.
ssh protocole is now supported.
You can generate the initial structures of PolyPeptide, NucleicAcid and PolySaccharide.
You can optmize the geometry using MM calculation.
The ADF tape 41 file(text format)(Orbitals and density ) is now supported.
The difference between 2 densities is now supported.
I added a window for facility the use of Open Babel.
I added a window for draw Infra Red and Raman spectrums.
Molpro2002 is now supported.
Gaussian03 is now supported.
Gabedit can now create an isosurface colorcoded with another grid.
You can also visualize the geometry convergence using a Molden or a Gabedit file.
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).
Gabedit can now create a povray file for geometry, surfaces (including
colorcoded surfaces), contours (colorcoded), colorcoded planes.
Gabedit can now visualize several surfaces.
Gabedit can now animate the contours and the colorcoded planes.
You can now read normal modes of imaginary frequencies from a Molpro output file
You can now visualize the geometry convergences, loaded from a Gabedit,
Gaussian, Molpro, MPQC, XYZ or Molden file. You can also create a MNG (or GIF) animated file from this visualisation.
6 June 2006 :
Read and show the geometries for a Gaussian (03) Molcecular dynamique calculation.
21 April 2006 :
Show/Hide hydrogen atoms.
Show symbols/distances in OpenGL window.
Find and show the cycles of a molecule.
18 May 2006 :
Compute Amber types of atoms using the symbols and the bonds types
Show multiple bonds type in Geometry draw window
Save correct bonds type in .hin file
Read Localized orbitals from GAMESS output file (RHF ou UHF)
Show multiple bonds in OpenGL, including with stick mode.
Create Povray geometry with multiple bonds.
The ability to select and freeze atomic positions during energy
minimizations(including the generation of appropriate keywords in the
GAMESS and Gaussian input file).
The ability to select and set the ONIOM Layer.
30 May 2006 :
Contours for nagative values in dotted lines
17 June 2006 :
ELF : Compute Electron Localized function using the MO
10 september 2006 :
Read the MD trajectory from a Gaussian output file.
10 november 2006 :
Implementation of an "Unit conversion utility".
9 febrary 2007 :
Gtkplot library has removed.
New windows for draw IR, Raman and UV/Visible spectrum.
20 febrary 2007 :
Gabedit can read the output file of PCGAMESS(Orbitals+Vibration+IR+UV)
1 mars 2007 :
Gabedit can read the output file of Q-Chem(Orbitals+Vibration+IR+UV)
15 mars 2007 :
Gabedit can create an input output file of Q-Chem
2 september 2007 :
Gabedit can read Q-Chem grid file
Gabedit can create an input output file of Q-Chem
26 octobre 2007 :
Export of XY plot in svg format
7 november 2007 :
Cartoon mode fro draw geometry
New algorithm for compute NMR spectrum
Export of XY plot in svg format
20 november 2007 :
Gabedit can show the SAS
13 december 2007 :
The MEP (Molecular electrostatic potential) can be calculated by Gabedit
MEP can be calculated by Multipole approximaiton
MEP can be calculated by solving the poisson equation
using Multigrid (V-cycle) or Congugate gradient methods
The surface for any function can be color mapped by the MEP
21 junary 2008 :
Gabedit can read the natural orbitals from Gaussian output file
11 february 2008 :
MEP can be calculated from the charges of atoms
28 april 2008 :
New windows for ECD spectrum.
New windows for read NMR spectrum from a text file.
6 may 2008 :
Gabedit can export the opengl window in eps, ps, pdf, svg file.
19 may 2008 :
The bug due to not ordering atoms in a molden (from molpro) file has been
corrected.
25 may 2008 :
The user can change the coordinates of atoms directly from the list of atoms.
The user can change bond, angles and dihedral in the Z-matrix editor of atoms directly from the list of atoms.
Gabedit recalculate the bond, angle and diedral angle value considering the new atomic connectivity index.
18 june 2008 :
The user can set a title for the openGL window (Set/Title)
Gabedit can create slides for several orbitals by one
click(Orbitals/Slideshow).
24 june 2008 :
Under unix, the user can run gamess without any changes to the scripts of gamess.
25 june 2008 :
Gabedit load the eps charges from a mopac output file(last geometry) if
these is available
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