This is a mistake - this is how I was thinking it'd be interesting to consider. But the actual implementation follows #76 . So it redistributed the delta q over the unmatched atoms. This means that in the case of one atom, we are modifying the charges of the atom so that it is in the middle across the two. Ie left and right have the same charge.
This is a mistake - this is how I was thinking it'd be interesting to consider. But the actual implementation follows #76 . So it redistributed the delta q over the unmatched atoms. This means that in the case of one atom, we are modifying the charges of the atom so that it is in the middle across the two. Ie left and right have the same charge.