Description
Force fields are parameter sets used to model the interactions of molecules in computer simulations relevant to fields such as materials science and biophysics. The Open Force Field Initiative has built infrastructure for the fitting, distribution, and benchmarking of force fields. From curated quantum chemical calculations used for fitting targets to free energy calculations for benchmarking, the process of developing and evaluating a force field relies heavily on existing open source tools. This talk gives an overview of how Open Force Field has used and uses this infrastructure to develop and evaluate extensible next-generation small molecule force fields, cases in which automation has enabled rapid scaled-ups, and how this process is being applied to force fields for biopolymers like proteins.