Monte Carlo simulation of crystalline polyethylene

Abstract We consider here the problem of constructing an efficient algorithm for a classical Monte Carlo simulation of crystalline polyethylene with unconstrained bond lengths and angles. This macromolecular crystal presents a particular example of a system with many different energy scales, ranging from soft ones represented by nonbonded van der Waals interactions, to stiff ones, represented in particular by bond stretching. A proper sampling of all the energy scales poses a problem and it is shown that a standard Metropolis algorithm employing just local moves is not very efficient at low temperatures. As a solution it is proposed to employ also global moves consisting of displacements of…