On the use of effective memory functions in generalized Langevin dynamics simulation of interacting particles

Publisher Website
Google Scholar
Abstract
Generalized Langevin dynamics (GLD) method for the computer simulation of the time evolution of a subsystem has been tested against the molecular dynamics (MD) simulation of the complete system. A semi-empirical procedure for obtaining effective memory functions which include the average effects of the indirect solute-solvent-solute interactions is proposed. GLD simulations using these effective memory functions, which are dependent on the solute concentration, produce acceptable solute time correlation functions.