On 5/31/2013 5:04 PM, Robert Hanson wrote:
In other words, it's Joules.
The numbers displayed are NOT in Jules. (it is e^2 (au)/d (angstrom)).
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
That is good to know!
{*}.partialCharge = {*}.partialCharge.all.mul(332.0637)
Is there a way to limit the number of digit shown on hover over the
"rainbow legend"?
Are you saying there is something special Jmol does with partial
charges with Spartan files? I don't think so...
No, I understood one of your comments as if some file types could have
charges in different units (no au).
PM
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