Bugs item #2824802, was opened at 2009-07-21 08:22 Message generated for change (Comment added) made by hansonr You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=2824802&group_id=23629
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: Algorithms Group: v11 >Status: Closed >Resolution: Invalid Priority: 5 Private: No Submitted By: Angel Herraez (aherraez) Assigned to: Miguel (migueljmol) Summary: LCAOcartoons: all 4 sp3 in same orientation Initial Comment: I may be missing something, but am finding strange creation of sp3 LCAOcartoons on an oxygen (#9). The 4 sp3 orbitals overlap in the same orientation. In the same molecule, sp2 works fine on both oxygen (#8) and carbon (#7) In other molecules, oxygens with two bonds also fail. Oxygens with one bond have 3 separate sp2a, b anc d, but d overlaps with c. Carbon and nitrogen seem OK Jmol 11.8.RC3 load benzoic.mol; lcaocartoon select(atomno=9) "sp3a"; lcaocartoon select(atomno=9) "sp3b"; lcaocartoon select(atomno=9) "sp3c"; lcaocartoon select(atomno=9) "sp3d"; lcaocartoon select(atomno=8) "sp2a"; lcaocartoon select(atomno=8) "sp2b"; lcaocartoon select(atomno=8) "sp2c"; lcaocartoon select(atomno=7) "sp2a"; lcaocartoon select(atomno=7) "sp2b"; lcaocartoon select(atomno=7) "sp2c"; ---------------------------------------------------------------------- >Comment By: Bob Hanson (hansonr) Date: 2010-03-22 17:06 Message: on O with two bonds you should be using lpa and lpb ---------------------------------------------------------------------- Comment By: Angel Herraez (aherraez) Date: 2009-07-21 08:24 Message: In the sentence "Oxygens with one bond have 3 separate..." I meant sp3a, sp3b, sp3c, sp3d (not sp2) ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=379133&aid=2824802&group_id=23629 ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
