Superb. Let me know how it goes.
On Sun, Mar 21, 2010 at 5:40 AM, Kersten Schroeder <[email protected]
> wrote:
> 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?
>
>
> ------------------------------------------------------------------------------
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
------------------------------------------------------------------------------
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Try the new software tools for yourself. Speed compiling, find bugs
proactively, and fine-tune applications for parallel performance.
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http://p.sf.net/sfu/intel-sw-dev
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