(686f) Evolutionary Optimization of Interatomic Potential Models Using Genetic Programming

After more than 50 years of molecular simulations, accurate empirical models are still the bottleneck in the wide adoption of simulation techniques. Addressing this issue with a fresh paradigm is the need of the day. In this study, we outline a new genetic-programming based method to develop empirical models for a system purely from its energy and/or forces. While the approach was initially developed for the development of classical force-fields from ab-initio calculations, we also discuss its application to the molecular coarse-graining of methanol. Two models, one representing methanol by a single site and the other via two sites will be developed using this method. They will be validated against existing coarse-grained potentials for methanol by comparing thermophysical properties.