-------------------------------------------------------------------------------- Fedora Update Notification FEDORA-2010-13744 2010-08-30 19:35:13 --------------------------------------------------------------------------------
Name : gabedit Product : Fedora 14 Version : 2.3.0 Release : 1.fc14 URL : http://gabedit.sourceforge.net/home.html Summary : GUI for computational chemistry Description : Gabedit is a Graphical User Interface to Gamess-US, Gaussian, Molcas, Molpro and MPQC computational chemistry packages. Gabedit includes graphical facilities for generating keywords and options, molecule specifications and their input sections for even the most advanced calculation types. Gabedit includes an advanced Molecule Builder. You can use it to rapidly sketch in molecules and examine them in three dimensions. You can build molecules by atom, ring, group, amino acid and nucleoside. You can also read geometry from a file. Most major molecular file formats are supported. -------------------------------------------------------------------------------- Update Information: Update to latest stable release. Numerous enhancements and bugfixes: * 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 <ii|delra(ri,rj)|jj>. * 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. -------------------------------------------------------------------------------- This update can be installed with the "yum" update program. Use su -c 'yum update gabedit' at the command line. For more information, refer to "Managing Software with yum", available at http://docs.fedoraproject.org/yum/. All packages are signed with the Fedora Project GPG key. More details on the GPG keys used by the Fedora Project can be found at https://fedoraproject.org/keys -------------------------------------------------------------------------------- _______________________________________________ package-announce mailing list [email protected] https://admin.fedoraproject.org/mailman/listinfo/package-announce
