Method for accelerating chain folding and mixing

Abstract

An algorithm based on allowing the form of the intermolecular potential to fluctuate is introduced into molecular dynamics and Monte Carlo simulations. It is shown that this method accelerates the approach to equilibrium in frustrated systems. It provides a very useful method for determining all of the local minima in complex systems. Examples are mixing in dense binary liquids and folding of long polymer chains. When this method is combined with umbrella sampling techniques it accelerates the simulations of a wide class of chemically important systems.