A polarizable model for MD simulations of weakly polar solvents

Abstract

A polarizable model for weakly polar larger solvent molecules is presented. The response of a solvent molecule to the inhomogeneous local electric field is calculated quantum chemically. A linear response functional which describes the changes in the molecular charge distribution due to the variation of the potential and the electric field at the atom positions is included into the force field self consistently. The model is applied to solution of the laser dye oxazine-1 in dimethylaniline (DMA).