@1.atomType = "C_3"
@2.atomType = "H_"
@3.atomType = "H_"
etc.
then
{atomtype="C_3"}.partialCharge = ....
On Thu, Dec 1, 2011 at 10:27 AM, Spinney, Richard <
[email protected]> wrote:
> > Ah, forgot the minimization:
> >
> > set loglevel 6
> > minimize energy
> > set loglevel 4
> > x = script("show minimization")
> > print x
>
>
> Success... column 5 is the UFF atom type
>
> ATOM X Y Z TYPE GRADX GRADY GRADZ
> ---------BONDED ATOMS--------
>
> -----------------------------------------------------------------------------------------------
> 1 -1.201 -0.033 -0.032 C_3 0.000 0.000 0.000 2 3
> 4 11
> 2 -1.233 0.893 -0.648 H_ 0.000 0.000 0.000 1
> 3 -1.299 0.245 1.041 H_ 0.000 0.000 0.000 1
> 4 0.113 -0.775 -0.266 C_3 0.000 0.000 0.000 1 5
> 6 7
> 5 0.167 -1.105 -1.327 H_ 0.000 0.000 0.000 4
> 6 0.150 -1.677 0.389 H_ 0.000 0.000 0.000 4
> 7 1.313 0.119 0.018 C_3 0.000 0.000 0.000 4 8
> 9 10
> 8 1.304 0.999 -0.663 H_ 0.000 0.000 0.000 7
> 9 2.254 -0.449 -0.155 H_ 0.000 0.000 0.000 7
> 10 1.298 0.475 1.071 H_ 0.000 0.000 0.000 7
> 11 -2.579 -1.058 -0.501 Cl 0.000 0.000 0.000 1
>
> -----------------------------------------------------------------------------------------------
> Plus a lot more....
>
> So the UFF atom type is here, but how can I access it as an atom property?
> If I can do that
> I can assign partial charges using the UFF atom type.
>
> --------------------------------------
> 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
>
>
>
> ------------------------------------------------------------------------------
> 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
> _______________________________________________
> Jmol-users mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/jmol-users
>
--
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
------------------------------------------------------------------------------
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
_______________________________________________
Jmol-users mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-users
