On Mon, 15 Mar 2010 11:29:40 -0500, Robert Hanson <[email protected]>
[snip] > > The operation Jmol is performing is definitely an alignment of sorts; I can > certainly be careful not to claim it is "structural" alignment if that term > is now synonymous with something more involved. "of sorts" It really is a superposition or, as Mercury names it: a structure overlay (when doing a pair-wise fit with at least one pair of equivalent atoms designated) a molecule overlay (when two molecules with the same number of atoms are used) For example, for an asymmetric unit with two independent atoms just select one atom in each (without having to pick the equivalent atom in each) and ask the program to do the overlay (superposition). Rich ------------------------------------------------------------------------------ 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-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
