set loglevel 6
minimize steps 0
x = script("show minimization")
set debug off
I'll get that in the documentation.
On Fri, Jun 10, 2011 at 3:45 PM, jenheta da silva <[email protected]> wrote:
> Hi,
>
> I am new to Jmol so please bear with me.
>
> After loading a xyz structure (caffeine, just to learn the basics), I would
> like to print some specific data after a minimization procedure. It seems
> that Jmol can output angle bending, bond stretching, torsions, etc. from UFF
> depending upon a flag (option ?) called iType as found in
>
> org.jmol.minimize.forcefield (
> http://java2s.com/Open-Source/Java-Document/Science/jmol-12.0/org/jmol/minimize/forcefield/CalculationsUFF.java.htm
> )
> at the end, where getDebugHeader is defined.
>
> I ingenuously tried "set debug" at the console in hope of getting this
> information but no luck.
>
> If someone can shed some light, it will be deeply appreciated.
>
> Thank you,
>
> Jen.
>
>
>
>
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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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