Bayesian inference-driven model parameterization and model selection for 2CLJQ fluid models

Owen C Madin, Simon Boothroyd, Richard A Messerly, John D Chodera, Josh Fass, and Michael R Shirts
Preprint ahead of publication: [arXiv]

Here, we show how Bayesian inference can be used to automatically perform model selection and fit parameters for a molecular mechanics force field.