Configurational bias Monte Carlo: a new sampling scheme for flexible chains

J.I. Siepmann and D. Frenkel, "Configurational-bias Monte Carlo - A new sampling scheme for flexible chains," Mol. Phys. 75, 59-70 (1992).


We propose a novel approach that allows efficient numerical simulation of systems consisting of flexible chain molecules. The method is especially suitable for the numerical simulation of dense chain systems and monolayers. A new type of Monte Carlo move is introduced that makes it possible to carry out large scale conformational changes of the chain molecule in a single trial move. Our scheme is based on the selfavoiding random walk algorithm of Rosenbluth and Rosenbluth. As an illustration, we compare the results of a calculation of mean-square end to end lengths for single chains on a two-dimensional square lattice with corresponding data gained from other simulations.

Plot of the mean-squared end to end length as a function of CPU time.