point charges and cosmo

[patrikrydberg]

I couldn't find any information regarding the implementation of cosmo and point charges.

Does cosmo consider point charges as "atoms" and create a cavity around them, or are point charges just embedded in the dielectric continuum and thus screened from each other?

[Arnim]

Hello Patrik,

point charges are not considered as atoms and the cavity is not created around point charges.

The density will be calculated with the point charges and the COSMO contribution is then calculated
from the density, but the point charges are not considered in the COSMO part. I actually have no idea,
if it is possible to interprete this somehow. I have the feeling, that this is not a well-defined combination.
Something weird might come out

Cheers,
Arnim