Bob,
Thank you. I think that I will use both the atom-based coordinate-coordinate least-squares optimization (as in PyMol) and quaternion-based orientation-orientation least-squares optimization (your innovation) in our website. Then, people could decide for themselves which fit they like. For the example of Kt-38 to Kt-7, the atom-based coordinate-coordinate least squares optimization is better in some areas and in other areas the quaternion-based orientation-orientation least-squares optimization is better. Now, I will work on adding this feature to our kink-turn database. Thank you again and if another question arises, I will shoot you an email. Have a good weekend. Kersten >>> Robert Hanson 21/03/10 12:22 AM >>> Kersten, The COMPARE command is illustrated at http://chemapps.stolaf.edu/jmol/docs/examples-11/new.htm?topic=103 I've used your Kt38/Kt7 comparison as an example. Hope you like it! The example illustrates both atom-based coordinate-coordinate least-squares optimization (as in PyMol) and quaternion-based orientation-orientation least-squares optimization (my innovation). Thank you so much for getting me going on this. I've learned way more than I expected to learn, and the fact that doing this all with quaterions only requires about 50 lines of added Java code to Jmol still just knocks me out. Bob ************************************************************ Please consider the environment. Do you really need to print this email? ------------------------------------------------------------------------------ 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
