>@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:
[email protected]<mailto:[email protected]>
Phone: (614) 247 - 6847
Fax: (614) 292 - 1685
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