Dear CCLers,
Release 2.3.5 of
Gabedit is now available from http://gabedit.sf.net
.
Gabedit is a free open-source
graphical user interface for computational chemistry packages.
It's
work under Windows, Linux, Mac OSX11 and other UNIX OS.
Computational chemistry packages
supported (
(to
date) by Gabedit are :
Gamess-US <http://www.msg.ameslab.gov/GAMESS/>,
Gaussian <http://www.gaussian.com>,
Molcas <http://www.teokem.lu.se/molcas/>,
Molpro <http://www.molpro.net>,
MPQC <http://www.mpqc.org>,
OpenMopac <http://www.openmopac.net>,
ORCA <http://www.thch.uni-bonn.de/tc/orca/>
FireFly <http://classic.chem.msu.su/gran/gamess/index.html>
and
Q-Chem <http://www.q-chem.com/>.
ADF, Turbomole, and other softwares (through the gabedit and
molden format files) are partially supported by Gabedit.
Gabedit
makes using Computational Chemistry Packages (CCP) simple and
straightforward :
* Sketch in molecules using its advanced 3D
Structure Builder, or load in molecules from standard files.
*
Set up and submit CCP jobs right from the interface, and monitor
their progress as they run.
* Examine calculation results
graphically via state-of-the-art visualization features: display
molecular orbitals and other surfaces, view spectra, animate
normal
modes, geometry optimizations and reaction paths.
* Simulated
Annealing with Molecular Dynamics is implemented in Gabedit, using
the Amber <http://amber.scripps.edu/>
MM or a Semi-empirical (like AM1, PM6, PM6-DH2, PM6-Sparkle (http://www.sparkle.pro.br/),...)
potential.
* A conformational
search tool using a molecular mechanics (Amber) or a
semi-empirical potential is implemented in Gabedit.
Major features
* Gabedit can creates input file for GAMESS(US), GAUSSIAN,
MOLCAS, MOLPRO , MPQC, OpenMopac, ORCA, FireFly, and Q-Chem.
* Gabedit can graphically display a variety of Gamess-US,
Gaussian, Molcas, Molpro, MPQC, OpenMopac, ORCA, FireFly, Q-Chem
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 molecular principal axes.
* Animation of the normal modes corresponding to vibrational
frequencies.
* Animation of the rotation of geometry, surfaces, contours,
planes colorcoded, xyz and the molecular principal axes.
* Animation of contours, Animation of planes colorcoded.
* Gabedit can generate a povray file for geometry (including
hydrogen's bond),surfaces (including colorcoded surfaces),
contours, planes colorcoded.
* Gabedit can export picture in PDF, PS, EPS, and SVG format
* Gabedit can save picture in BMP, JPEG, PNG and PPM format.
* Gabedit can generate automatically a series of pictures for
animation (vibration, geometry convergence, rotation, contours,
planes colorcoded).
* More quantities can be calculated before
visualization :
Molecular electrostatic potential (MEP), orbitals, electronic
density, difference density, Laplacian of the density, AIM
charges, Fukui functions, ELF, SAS, Coulomb integrals, transition
matrix elements.
* Volumetric data can be scaled, squared or subtracted.
* The peak IR, UV, Raman, ECD spectra can be convoluted
with a
Gaussian or a Lorentzian profile.
* NMR spectra can be calculated from chemical
shift and
spin–spin coupling constants.
* The isotope distribution for a molecule can be calculated
by
Gabedit.
You can download this new version
from : http://gabedit.sf.net
If you find any bugs or have any problems,
please contact me ( allouchear at users.sourceforge.net).
Best regards
A.R. Allouche
Université Claude Bernard Lyon 1
LASIM, UMR 5579
Villeurbanne
France