An iterative procedure to determine Lennard-Jones parameters for their use in quantum mechanics/molecular mechanics liquid state simulations

Abstract

A new procedure to optimize Lennard-Jones (LJ) parameters for liquid state simulations using combined ab initio quantum mechanical and molecular mechanical potentials (QM/MM) is described. In this paper, the LJ parameters are determined in an iterative way taking advantage of the similarity between QM/MM simulations and computations using the averaged solvent electrostatic potential (ASEP) QM/MM approach. The procedure is illustrated through the study of structural and thermodynamic properties of liquid water. The optimized parameters improve significantly the results of previous QM/MM simulations at the same theoretical level.