Nico, you can release 11.5.21.
All, I don't have time today to go over the details, because I'm running
out of town in 5 minutes. Thanks to Tim Vandermeersch and Geoff
Hutchison for their generous contribution to Jmol of a minimizer for the
UFF force field. This added a new Jar file to the applet options
(JmolApplet0Minimize.jar) and about 35K to JmolApplet.jar. I think
that's a pretty reasonable price for what we got for it.
Consider this all in flux. Time to play; time to think. What do we want
here? I have some ideas, but I want to hear from the rest of you.
for example:
load caffeine.xyz
minimizationSteps = 80
minimizationRefresh = true
minimizationCriterion = 0.001
select connected(2) or connected(3) or oxygen and connected(1)
connect aromatic modify
calculate aromatic
set measurementunits pm
measure {_O}[1] {_O}[2]
color measure red
minimize
-- and watch it go!
Bob
version=11.5.21 VERSION -- MINIMIZATION
# new feature: minimize command -- mostly untested
#
# set minimizationSteps 100
# set minimizationRefresh true
# set minimizationCriterion 0.001
# set loglevel 4 # for a very minimal report
# set loglevel 5 # for a summary report
# set loglevel 6 # for a detailed report
# select *
# minimize
# minimize stop
# minimize cancel
#
#
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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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