Sorry -- deep-sixed this one.
On Thu, Sep 11, 2014 at 1:43 PM, Pshemak Maslak <n...@psu.edu> wrote:
> Let me start by repeating the original question: is there a way to get
> a numerical value of the dipole moment calculated by Jmol based on the
> partial charges in the file?
>
>
dipole molecular
d = getProperty("shapeInfo.Dipoles[1].vector")
x = sqrt(d*d)
On 9/10/2014 2:03 PM, Pshemak Maslak wrote:
> Is the mol2 (Sybyl) file a "wrong" format for displaying dipoles?
>
>
>
mol2 should be fine - provided the partial charges are there.
> PM
>
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