Parameter Optimization for Charge Equilibration Method in Molecular Simulations

摘要

In order to build a complete potential model for classical molecular dynamic simulations of dense liquids, a new optimization method is proposed and applied to the determination of transferable parameters for charge equilibration method. To make sure to obtain parameters which only describe coulomb interactions, the minimization of the error function is performed over a data set constituted of pure electrostatic results taken from ab initio calculations. This new procedure has been applied to liquid HF and to liquid nitromethane.