Re: [Jmol-users] MEP units

[Robert H. <ha...@st...>]

In other words, it's Joules.


If the charges in the file are in atomic units (multiple of electron
charge) and the distances are measured in angstroms the Jmol calculated
values of electrostatic potential can be converted into kcal/mol by
multiplying by 332.

>
> I think that is what Jmol does with Spartan files.
>

OK. If you want to visualize those colors in kcal/mol, then what you would
do is to pre-multiply the partial charges by that constant

{*}.partialCharge = {*}.partialCharge.all.mul(332.0637)

Are you saying there is something special Jmol does with partial charges
with Spartan files? I don't think so...

 Bob


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-- 
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
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