A New Split Charge Equilibration Model and REPEAT Electrostatic Potential Fitted Charges for Periodic Frameworks with a Net Charge.

Periodic frameworks that possess a net charge, such as zeolites, are an important class of materials in wide use. For guest-host interactions to be simulated in these materials, partial atomic charges are often used. In this work, we investigate two methods for the generation of partial atomic charges in periodic systems having a net framework charge.