The Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation

Simon Boothroyd, Lee-Ping Wang, David L. Mobley, John D. Chodera, and Michael R. Shirts

Preprint ahead of submission: [ChemRxiv]

We describe a new software framework for automated evaluation of physical properties for the benchmarking and optimization of small molecule force fields according to best practices.