That needs to read:
minimize fix {_P or connected(_P)} select {*}
FIX by itself does not do the minimization; you still need to start it by
specifying which atoms to actually minimize.
On Sun, Jan 2, 2011 at 10:23 AM, Otis Rothenberger <[email protected]>wrote:
> 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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--
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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