title: Calculation of the Entropy of Lattice Polymer Models from Monte Carlo Trajectories.
abstract: While lattice models are used extensively for macromolecules (synthetic polymers proteins, etc), calculation of the absolute entropy, S, and the free energy, F, from a given Monte Carlo (MC) trajectory is not straightforward. Recently we have developed the hypothetical scanning MC (HSMC) method for calculating S and F of fluids. Here we extend HSMC to self-avoiding walks on a square lattice and discuss its wide applicability to complex polymer lattice models. HSMC is independent of existing techniques and thus constitutes an independent research tool; it provides rigorous upper and lower bounds for F, which can be obtained from a very small sample and even from a single chain conformation.
authors.affiliation: Department of Computational Biology, University of Pittsburgh School of Medicine, Biomedical Science Tower, 1058w, Pittsburgh PA 15261.
authors.forename: Ronald P
authors.initials: RP
authors.lastname: White
authors.forename: Jason
authors.initials: J
authors.lastname: Funt
authors.forename: Hagai
authors.initials: H
authors.lastname: Meirovitch