Introduction to Molecular Mechanics Part 3: Advanced Electrostatics and Polarization

More advanced ways to improve the computation of electrostatics, or to include polarization terms, are briefly introduced, including the distributed multipole analysis, point dipoles and quadrupoles, the fluctuating charge model, and polarizable atomic dipoles

[@potatohead7857]

Can we use these force field methods to model let's say halogen bonds or other sigma hole interactions? Which method is better?

[@DavidSherrill1]

No, force fields don't know anything about sigma holes, unfortunately

[@suryanshkashyap8925]

So this suggests that there is electron delocalisation even in molecules with appreciable ionic interactions. How do we substantiate the oxidation states of species by considering electronic delocalisation ?

[@DavidSherrill1]

Yes, that's right. You should view oxidation states as just an approximation to what's really going on