Re: [Jmol-users] partial charges from UFF (Otis Rothenberger)

[Robert H. <ha...@st...>]

minimize  ENERGY

On Wed, Nov 30, 2011 at 5:01 PM, Robert Hanson <ha...@st...> wrote:

> 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 <
> rsp...@ch...> 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: rsp...@ch...
>>
>> Phone:   (614) 247 - 6847
>> Fax:       (614) 292 - 1685
>>
>>
>>
>>
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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
>



-- 
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