On Thu, Dec 29, 2022, Reed, Carly (creed) via AMBER wrote:
>
>RESP charge on the metal ion = -0.2549 (tutorial file results)
Note that the electrostatic potential model provides charges that reproduce
the field seen by other molecules in the vicinity. It is common to find
that "buried" atoms (surrounded by others in the same molecule) are poorly
determined. Having a negative metal charge, per se, is not an indication
of an error, especially if the net charge of the molecule is itself
negative.
You should not use RESP charges for much of anything other than for the
purpose for which they were defined: to estimate the electric field at
points outside the molecule.
....regards....dac
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Received on Thu Dec 29 2022 - 06:00:02 PST
