Selection and relaxation of single modes in molecular dynamics of complex nonlinear systems

Abstract

The selective excitation of a set of frequencies in molecular dynamics simulations of complex nonlinear systems can be achieved via a series of quenches, properly spaced in time. The method, inspired by the temperature echo effect, is potentially useful in the study of the relaxation of large systems where exact normal mode analysis is numerically very demanding (glasses, polymers, biomolecules). We apply the method to the relaxation of a Lennard - Jones glass, taken as an example of a disordered nonlinear system.