In the current implementation of molli.Molecule object we don't have the ability to use either net charges or atomic charges (or both together). This feature has been requested by multiple users at this point.
I am interested in this. I am not opposed to writing it into the molecule class on my branch AND adding a scraper for the nwchem driver to allow the user to update charges from the nwchem outputs.
In the current implementation of
molli.Molecule
object we don't have the ability to use either net charges or atomic charges (or both together). This feature has been requested by multiple users at this point.