Feature Requests item #2971473, was opened at 2010-03-16 19:20 Message generated for change (Tracker Item Submitted) made by nobody You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=2971473&group_id=40728
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: None Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Nobody/Anonymous (nobody) Assigned to: Nobody/Anonymous (nobody) Summary: No forcefield recognises SO3 as planar Initial Comment: I'm using SVN openbabel through git avogadro. If SO3 (with a double S=O bond for each of the oxygens) is optimized, none of the available forcefields result in a planar shape, though ghemical gets very close, with an O=S=O angle of 118°. In particular, UFF results in a tetrahedral shape, even though SO3 is mentioned in UFF.prm. This leads me to suspect that this is in fact a bug in the UFF implementation, but I am not sure. In any case, it would be good to have at least one forcefield handling this case correctly. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428743&aid=2971473&group_id=40728 ------------------------------------------------------------------------------ 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 _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
