Effective pair potentials at the McMillan–Mayer level

Abstract

The Adelman theory for liquid solutions is applied to obtain state-dependent solute–solute pair potentials at the McMillan–Mayer level. Generalized Langevin dynamics simulations using these effective potentials have been performed. Radial distribution functions and time correlation functions obtained from these simulations are compared with those obtained by using mean force potentials at infinite dilution and with the ones resulting from the ‘‘exact’’ molecular dynamics simulations of the complete systems.