Ah, forgot the minimization:
set loglevel 6
minimize enery
set loglevel 4
x = script("show minimization")
print x
On Wed, Nov 30, 2011 at 4:25 PM, Spinney, Richard <
[email protected]> wrote:
> >set loglevel 6
> >x = script("show minimization")
> >set loglevel 4
> >print x
> >write VAR x "mindata.txt"
> >
> >might do it.
>
> Gives:
>
> Universal Force Field - Rappe, A. K. et. Al.; J. Am. Chem. Soc. (1992)
> 114(25) p. 10024-10035
> Jmol Minimization Version 12.1.26 2010-12-07 05:36
>
> Initial E = 72995.508 kJ/mol criterion = 0.001000 max steps = 100
> Step 10 E = 4366.93965 dE = -271.478485
> .
> .
> .
> Step 64 E = 228.669281 dE = -0.000696
>
> STEEPEST DECENT HAS CONVERGED: E = 228.66928 kJ/mol after 64 steps
>
>
> --------------------------------------
> Dr. Richard Spinney
> The Ohio State University
> Department of Chemistry
> 144 Celeste Laboratory
> 120 West 18th Ave
> Columbus, Ohio 43210
>
> email: [email protected]
>
> Phone: (614) 247 - 6847
> Fax: (614) 292 - 1685
>
>
>
>
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--
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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
------------------------------------------------------------------------------
All the data continuously generated in your IT infrastructure
contains a definitive record of customers, application performance,
security threats, fraudulent activity, and more. Splunk takes this
data and makes sense of it. IT sense. And common sense.
http://p.sf.net/sfu/splunk-novd2d
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