Bob,
We're making some progress with the construction of coordination models.
The challenge is to find an approach that makes central atom geometry hold
up under UFF and Resolver minimization, but allow for minimization on other
parts of the evolving model. I have linear, trigonal planar, square planar,
octahedral, and of course tetrahedral under control. Trigonal bipyramidal
is a problem. It seems that minimize FIX should be ideal for this, but it's
not working for me. Here's the script:
select phosphorus OR connected(phosphorus);minimize FIX {selected}
Am I correct in the assumption that the above should hold P and any atom
directly connected to P fixed during minimize? I get confused about the
logical and/or in these statements, but neither seems to work. Although
it's counter intuitive to me, I think OR is correct. Again AND and OR
fail.
Otis
--
Otis Rothenberger
Department of Chemistry
Illinois State University
Normal, IL 61790-4160
http://chemagic.org
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