wgscott at chemistry.ucsc.edu
Sun Jun 3 14:33:06 PDT 2007
I've been playing around a bit with elbow.builder, and found the
elbow.builder --opt --smiles c1ccccc1
gives me a nice, flat, hexagonal benzene
elbow.builder --gamess --smiles c1ccccc1
gives me a benzene that is slightly bent out of plane and has other
small distortions with respect to 6-fold symmetry.
Is this a problem with elbow, a problem with gamess, or a Jahn-Teller
Also, I noticed elbow.doc requires a mozilla or netscape executable.
Since both of these are obsolete, maybe a firefox executable should
be an option? On OS X, "open" should open a URL in the user's
favorite browser, but it doesn't seem to work right with Safari
(which stupidly opens a Finder window of the directory containing the
html file). My workaround was to make a shell script called
"mozilla" that invokes Camino:
/usr/bin/open -a Camino "$@"
William G. Scott
contact info: http://chemistry.ucsc.edu/~wgscott
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