The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

Abstract

This is the first time that kriging models of any system (here the water monomer) are interacting with each other. The kriging models predict the multipole moments as well as the internal energies (steric, Coulombic and exchange) of each atom in water. As a result fully polarisable simulations of water clusters, with multipolar electrostatics is now possible.This advance is a first important step in the establishment of a water potential for the quantum topological force field FFLUX.