Comparison of charge models for fixed-charge force fields: Small-molecule hydration free energies in explicit solvent

David L. Mobley, Élise Dumont, John D. Chodera, Christopher I. Bayly, Matthew D. Cooper, and Ken A. Dill.
J. Phys. Chem. B 111:2242, 2007. [DOI] [PDF]

We compare a number of popular methods for deriving charge models for small molecules, deriving lessons about best practices for accurate simulations.