MCFF Optimizer: Monte Carlo force field parameter optimizerΒΆ

The MCFF Optimizer uses a Monte Carlo approach to finding the best fit force field for the given training set. It is based on the paper by E. Iype et. al. In the following sections, the input and output of the MCFF Optimizer are described.

A worked out example on building a training set and optimizing a ReaxFF force field with MCFF is on our workshop pages.