Calculation of the Entropy of Lattice Polymer Models from Monte Carlo Trajectories.
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.
White
Ronald P
RP
Department of Computational Biology, University of Pittsburgh School of Medicine, Biomedical Science Tower, 1058w, Pittsburgh PA 15261.
Funt
Jason
J
Meirovitch
Hagai
H