From owner-chemistry@ccl.net Wed Feb 9 03:27:00 2011 From: "Allouche Abdul-rahman allouche . lasim.univ-lyon1.fr" To: CCL Subject: CCL:G: Gabedit version 2.3.5 released. Message-Id: <-43921-110209021728-19287-ImJI+MLUsLk8Ad/+oL+cbA|*|server.ccl.net> X-Original-From: Allouche Abdul-rahman Content-Type: multipart/alternative; boundary="------------090905040305000609010907" Date: Wed, 09 Feb 2011 08:13:16 +0100 MIME-Version: 1.0 Sent to CCL by: Allouche Abdul-rahman [allouche|lasim.univ-lyon1.fr] This is a multi-part message in MIME format. --------------090905040305000609010907 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit 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 , Gaussian , Molcas , Molpro , MPQC , OpenMopac < http://www.openmopac.net > , ORCA FireFly and Q-Chem . 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 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 --------------090905040305000609010907 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit

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

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