Incorporation of bond‐length constraints in Monte Carlo simulations of cyclic and linear molecules: Conformational sampling for cyclic alkanes as test systems

Abstract

Abstract A simple method for incorporating bond‐length constraints in Monte Carlo simulations of cyclic and linear molecules is described. As an example, the conformational behavior of five even‐numbered cyclic alkanes is studied using Monte Carlo simulation and the MM2 force field. © 1994 by John Wiley & Sons, Inc.