Efficient global optimization of reactive force-field parameters

Reactive force fields make low‐cost simulations of chemical reactions possible. However, optimizing them for a given chemical system is difficult and time‐consuming. We present a high‐performance implementation of global force‐field parameter optimization, which delivers parameter sets of the same quality with much less effort and in far less time than before, and also offers excellent parallel scaling. We demonstrate these features with example applications targeting the ReaxFF force field. © 2015 Wiley Periodicals, Inc. Fitting reactive force fields to reference data is a highly complex, global optimization problem. Significant implementation advances are presented, making the task highly efficient and scalable.