Closed Surluson closed 4 years ago
Added an option to include zero charges if needed, assuring the number of atoms and the number of charges are equal in the structure.
This does slow down electrostatic calculations, so use with caution.
Added an option to include zero charges if needed, assuring the number of atoms and the number of charges are equal in the structure.
This does slow down electrostatic calculations, so use with caution.