Improving the force matching algorithm: Application to a simple point charge flexible model of water

Abstract

In the last years the force matching algorithm has appeared to be a promising method for deriving next generation classical force fields. Recently it has been successfully utilized to parameterize new water models based on pairwise potentials. In this contribution we will present a refined version of the method which has been applied to parameterize a new force field for flexible water. Static and dynamical properties of the new water model reproduce fairly well the ab initio results. This enriched version of the method could possibly be applied to produce a fully flexible force field for any molecular systems where intramolecular motion plays a central role.