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From: Allouche Abdul-r. <all...@la...> - 2010-07-13 10:53:57
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Dear Gabedit users, Gabedit version 2.3.0 is available... You will find it on : http://sites.google.com/site/allouchear/Home/gabedit/download Here is a list of the significant changes between 2.3.0 and 2.2.6: * Minor bugs were fixed (The label bug under XYPlot window,with gtk2.18 has been fixed) * Gabedit can now read orbitals, geometry and normal modes from a fchk Gaussian file. * It can read 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 <ii|delra(ri,rj)|jj>. * 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. If you find any bugs or have any problems, please contact me ( allouchear at users.sourceforge.net). IF YOU RECEIVE THIS E-MAIL MORE THAN ONCE, PLEASE ACCEPT MY APOLOGIES Best regards -- Abdul-Rahman ALLOUCHE Email : all...@la... Web : http://sites.google.com/site/allouchear/ |
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From: allouche <all...@la...> - 2009-10-23 08:41:42
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Dear Gabedit users, Gabedit version 2.2.6 is available... You will find it on : http://sites.google.com/site/allouchear/Home/gabedit/download Here is a list of the significant changes between 2.2.6 and 2.2.0: * Minor bugs were fixed * Orca is now supported. See the Start with ORCA Tutorial : http://sites.google.com/site/allouchear/Home/gabedit/gabedittutorialfiles/start-with-orca * Gabedit can compute the AIM charges, using the Tang et al method : see W. Tang et al J. Phys. Cond. Matt. 21, 084204(09) If you find any bugs or have any problems, please contact me ( allouchear at users.sourceforge.net). IF YOU RECEIVE THIS E-MAIL MORE THAN ONCE, PLEASE ACCEPT MY APOLOGIES Best regards -- Abdul-Rahman ALLOUCHE Email : all...@la... Web : http://sites.google.com/site/allouchear/ |
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From: <all...@la...> - 2009-07-14 12:12:06
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Dear Gabedit users, A new developpment version (2.2.2.) of Gabedit is now available. ORCA is suported by this version. ORCA is a free computational chemistry software writen by the professor Frank Neese (University of Bonn). If you find any bugs or have any problems, please contact me ( allouchear at users.sourceforge.net). Best regards -------------------------------------------------------------------------- Ce message a été envoyé depuis le webmail IMP (Internet Messaging Program) |
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From: allouche <all...@la...> - 2009-06-02 16:14:27
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Dear Gabedit users, Gabedit version 2.2.0 is available .. You will find it on : http://sites.google.com/site/allouchear/Home/gabedit/download Here is a list of the significant changes between 2.2.0 and 2.1.8: * Minor bugs were fixed * All geometric changes can be undone and redone (u/U or Ctrl z/Ctrl y) * The user has complete control over the bonds displayed in a drawing. * The drawing of the molecule atom by atom have been simplified. * The drawing of the molecule fragment by fragment have been simplified. * Gabedit read connectivities from gabedit, hin, pdb, mol2 and mol files. * The user can set the value of the distance, bond angle and dihedral angle. * A Molecular dynamics conformational search is implemented using a MM potential (Amber 99). * A Molecular dynamics conformational search is implemented using a Semi-Empirical method (from Open Mopac or PCGamess). * Migration from GDK drawing functions to Cairo: Cross-device Rendering for Vector Graphics. Cairo is now used for the XYplot gabedit widget(used by gabedit for draw spectrums). Cairo is now used for the geometry drawing window. * Geometry can be exported in eps, ps, pdf or svg file. The curves of XYplot window can be exported in eps, ps, pdf or svg file. * The new version of PCGamess (firefly) is now supported * The version 7.4 of molcas is now supported If you find any bugs or have any problems, please contact me ( allouchear at users.sourceforge.net). IF YOU RECEIVE THIS E-MAIL MORE THAN ONCE, PLEASE ACCEPT MY APOLOGIES Best regards -- Abdul-Rahman ALLOUCHE Email : all...@la... Web : http://sites.google.com/site/allouchear/ |
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From: allouche <all...@la...> - 2008-12-15 09:31:50
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Dear Gabedit users, A new developpement version of Gabedit is now available. You can download this version from : http://gabedit.sourceforge.net/ Here is a list of the significant changes between 2.1.13 and 2.1.8 : 1) Minor bugs were fixzed. 2) A Molecular dynamics conformational search is implemented using a MM potential (Amber 99). 3) A Molecular dynamics conformational search is implemented using a Semi-Empirical method (from Open Mopac or PCGamess). 4 ) Migration from GDK drawing functions to Cairo: "Cross-device Rendering for Vector Graphics". 5) Cairo is now used for the XYplot gabedit widget (used by gabedit for draw spectrums). 6) Cairo is now used for the geometry drawing window. 7) Geometry can be EXPORTED in eps, ps, pdf or svg file. 8) The curves of XYplot window can be EXPORTED in eps, ps, pdf or svg file. 9) New tool for compute distance between 2 points on XYPlot window. "Control + shift button" can be used for do a zoom on XYPlot window. 10) The new version of PCGamess (firefly) is now fully supported If you find any bugs or have any problems, please contact me ( allouchear at users.sourceforge.net). Best regards -- Abdul-Rahman ALLOUCHE Fax : + (33) (0) 472431507 Email : all...@la... Web : http://sites.google.com/site/allouchear/ |
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From: Srinivasu K <ks...@ba...> - 2008-08-01 06:11:13
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ks...@ba... -- ****************************************** * K. Srinivasu * * SO (C), Theoretical Chemistry Section * * Chemistry Group * * BARC, MUMBAI-400 085 * * Contact No: 022-25593829 (O) * * 09833131262 (mobile) * ****************************************** ------------------------------------------------- |
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From: allouche <all...@la...> - 2008-07-03 13:47:36
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Dear Gabedit users, A new developpement version of Gabedit is now available. You can download this version from : http://gabedit.sourceforge.net/ Here is a list of the significant changes between 2.1.8 and 2.1.4: 1) Minor bugs were fixed, including this due : to reordering of atoms in a molden file created by Molpro. to carch after the click on the new Gaussian input icon. 2) Gabedit can draw ECD spectrum. 3) You can EXPORT the opengl window in a eps, ps, pdf and svg file. 4) The user can change the coordinates (in XYZ editor), bond, angle and diherdral (in Z-matrix editor) directly from the list of the editor. Gabedit recalculate the bond, angle and dideral angle value after a change of the atomic connectivity index. 5) The user can set a title for the openGL window (Set/Title) 6) Gabedit can create slides for several orbitals by one click(Orbitals/Slideshow). 7) Under unix, the user can run gamess without any changes to the scripts of gamess. 8) Gabedit load the eps charges from a mopac output file(last geometry) if these is available If you find any bugs or have any problems, please contact me ( allouchear at users.sourceforge.net). Best regards -- Abdul-Rahman ALLOUCHE Tel : + (33) (0) 472431929 Fax : + (33) (0) 472431507 Email : all...@la... Web : lasim.univ-lyon1.fr/perso/allouche |
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From: allouche <all...@la...> - 2008-05-29 15:35:51
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Dear Gabedit users, A new developpement version of Gabedit is now available. You can download this version from : http://lasim.univ-lyon1.fr/perso/allouche/gabedit/downloadDev.php Here is a list of the significant changes between 2.1.6 and 2.1.0: 1) Minor bugs were fixed, , including this due to reordering of atoms in a molden file created by Molpro. 2) Mopac2007 (openmopac.net) is now supported 3) Gabedit can read the natural orbitals from Gaussian output file 4) Gabedit can show SAS surface 5) Gabedit can compute (and show) the Molecular Electrostatic Potential. MEP Can be calculated from atomic charges or from electronic density using the Multigrid method. 6) The surface for any function can be color mapped by the MEP. 7) New algorithm for compute NMR spectrum. 8) You can export the XY plot in svg format. 9) Gabedit can draw ECD spectrum. 10) You can EXPORT the opengl window in a eps, ps, pdf and svg file. 11) The user can change the coordinates (in XYZ editor), bond, angle and diherdral (in Z-matrix editor) directly from the list of the editor. Gabedit recalculate the bond, angle and dideral angle value after a change of the atomic connectivity index. If you find any bugs or have any problems, please contact me ( allouchear at users.sourceforge.net). Best regards -- Abdul-Rahman ALLOUCHE Tel : + (33) (0) 472431929 Fax : + (33) (0) 472431507 Email : all...@la... Web : lasim.univ-lyon1.fr/perso/allouche |
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From: allouche <all...@la...> - 2007-08-29 07:52:08
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Dear Gabedit users, A new version of Gabedit (2.1.0) is available. ****Here is a list of the significant changes between 2.1.0 and 2.0.7: 1) Bugs were fixed. 2) Gtkplot library has removed from gabedit 3) New windows for draw IR, Raman, NMR and UV/Visible spectrum. 4) Q-Chem is now supported by Gabedit 5) PCGamess is now supported by Gabedit 6) The ONIOM method of Gaussian is now supported 7) Simulated Annealing with Molecular Dynamics is implemented in Gabedit (using Amber 99 molecular mechanics parameters). ****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). -- Abdul-Rahman ALLOUCHE Tel : + (33) (0) 472431929 Fax : + (33) (0) 472431507 Email : all...@la... Web : lasim.univ-lyon1.fr/allouche |
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From: allouche <all...@la...> - 2007-05-25 15:44:45
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Dear Gabedit users,
A new version of Gabedit (2.0.11) is available.
Here is a list of the significant changes between 2.0.11 and 2.0.7:
1) Bugs were fixed.
2) Gtkplot library has removed from gabedit
3) New windows for draw IR, Raman and UV/Visible spectrum.
4) Q-Chem is now supported by Gabedit
5) PCGamess is now supported by Gabedit
6) The ONIOM method of Gaussian is now supported
For Windows users
You should set the directory of WinGamess or PCGamess in Gabedit
Settings :
Menu/Settings/Preferences/Others
For MacOSX users, please note that Gabedit work under X11.
For install Gabedit :
run X11
under the X11 terminal, type : tar -zxvf Gabedit2011MacOSXPPC.tar.gz (or
Gabedit2011MacOSXIntel.tar.gz )
For run Gabedit type : edit2011MaxOSX/gabedit.sh
You can download this new version from :
http://gabedit.sf.net <http://gabedit.sf.net/download.html>
If you find any bugs or have any problems,
please contact me ( allouchear at users.sourceforge.net)
--
Abdul-Rahman ALLOUCHE
Web : lasim.univ-lyon1.fr/allouche
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From: allouche <all...@la...> - 2007-01-05 15:12:45
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Dear Gabedit users, A new version of Gabedit (2.0.7) is available. No fundamentals differences with 2.0.6., however Some minor bugs are fixed. You can download this new version from : http://gabedit.sf.net/download.html If you find any bugs or have any problems, please contact me. -- Abdul-Rahman ALLOUCHE Email : all...@la... Web : lasim.univ-lyon1.fr/allouche |
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