When using Spartan, these ranges are set in kcal/mole - i.e. using Spartan to
calculate the MEP.
However, as I mentioned before, because of the seeming inconstancy of charge
units fed to Jmol by various file sources, I wonder if what the Jmol MEP
calculation produces is really a relative energy scale.
Now that Jmol is actually calculating MMFF94 partial charges, maybe the energy
unit question is answerable at least for these calculated charges.
Otis
--
Otis Rothenberger
[email protected]
http://chemagic.com
On May 29, 2013, at 12:17 PM, Pshemak Maslak wrote:
> I know I have asked this before, but I still cannot figure it out:
>
> What are the MEP units when the "rainbow" range is set?
>
> I have tried eV, hartrees, but these do not match pictures usually shown
> with the range of -25/+25 kcal/mol or -50/+ 50 kcal/mol.
>
> If they are not energy, what are they?
>
> Thanks,
>
> PM
>
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