Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale. - Joshua T. Horton; Simon Boothroyd; Jeffrey Wagner; Joshua A. Mitchell; Trevor Gokey; David L. Dotson; Pavan Kumar Behara; Venkata Krishnan Ramaswamy; Mark Mackey; John D. Chodera; Jamshed Anwar; David L. Mobley; et al. (J. Chem. Inf. Model., 2022)

Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models. - Owen Madin; Simon Boothroyd; Richard A. Messerly; Josh Fass; John D. Chodera; Michael R. Shirts (J. Chem. Inf. Model., 2022)

physical_validation: A Python package to assess the physical validity of molecular simulation results. - Pascal T. Merz; Wei-Tse Hsu; Matt W. Thompson; Simon Boothroyd; Chris C. Walker; Michael R. Shirts (J. Open Source Softw., 2022)