sounds like a great idea to me. atomType is not used for much, and this is
really what it is for. No need to do the minimization -- we should be able
to have
minimize set atomType
or something like that.
On Mon, Dec 5, 2011 at 11:38 AM, Spinney, Richard <
rspin...@chemistry.ohio-state.edu> wrote:
> >@1.atomType = "C_3"****
>
> >@2.atomType = "H_"****
>
> >@3.atomType = "H_"****
>
> >** **
>
> >etc.****
>
> >** **
>
> >then****
>
> >** **
>
> >{atomtype="C_3"}.partialCharge = ....****
>
> ** **
>
> This is a manual variable assignment is it not? Would it be possible to
> assign the UFF atom types to the Jmol atomType (atom properties array)
> when a minimization is run?****
>
> ** **
>
> Thanks, Rick****
>
> ** **
>
> --------------------------------------****
>
> Dr. Richard Spinney****
>
> The Ohio State University****
>
> Department of Chemistry****
>
> 144 Celeste Laboratory****
>
> 120 West 18th Ave****
>
> Columbus, Ohio 43210****
>
> ****
>
> email: rspin...@chemistry.ohio-state.edu****
>
> ****
>
> Phone: (614) 247 - 6847****
>
> Fax: (614) 292 - 1685****
>
> ** **
>
>
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--
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-- 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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