Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion Model.

ABSTRACT: In this work we propose a strategy based on quantum mechanical (QM) calculations to parametrize a polarizable force field for use in molecular dynamics (MD) simulations. We investigate the use of multiple atoms-in-molecules (AIM) strategies to partition QM determined molecular electron densities into atomic subregions. The partitioned atomic densities are subsequently used to compute atomic dispersion coefficients from effective exchange-hole-dipole moment (XDM) calculations. In order to derive values for the repulsive van der Waals parameters from first principles, we use a simple volume relation to scale effective atomic radii. Explicit inclusion of higher order dispersion coefficients was tested for a series of alkanes, and we show that combining C₆ and C₈ attracti

SUBMITTER: Visscher KM 

PROVIDER: S-EPMC6581419 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature