Thank you.
This was very educational! In the Interactive Script Documentation
getProperty shapeInfo lists dipoles, but shapeInfo.txt example
(http://chemapps.stolaf.edu/jmol/docs/misc/shapeInfo.txt) has no listing
for dipoles, which confused me (I was looking for ".dipole.obj[1]" or
equivalent with no luck) Now, I have discovered that just typing
getProperty shapeinfo lists the included properties in the console, (but
only if that property has been previously calculated). Make sense of
course.
PM
On 9/11/2014 7:17 PM, Robert Hanson wrote:
Sorry -- deep-sixed this one.
On Thu, Sep 11, 2014 at 1:43 PM, Pshemak Maslak <n...@psu.edu
<mailto: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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St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
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
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