I've added some more images to
http://stolaf.edu/people/hansonr/jmol/contact/2bxa.htm
(toward the bottom). These show one more way of showing contacts -- what
Erik and I are calling the "mushroom cap look" officially called FULL. With
that we give a comparison to the NCI default view. (Shahar and Julia, we
need advise on proper coloring of that.) The NCI result is definitely more
detailed, but then again, that's a 200x200x200 grid, which took 16 seconds,
whereas the FULL result is only a 60x60x60 grid, which took 0.4 seconds.
The spacial correlation between the two looks pretty good, I think. (The NCI
result is also improved by a default setting to remove all "chips" having
fewer than 100 triangles -- MINSET 100).
Comments appreciated.
Jar files are at
http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip
Bob
--
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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