Calculation of the Entropy of Lattice Polymer Models from Monte Carlo Trajectories |
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Authors: | White Ronald P Funt Jason Meirovitch Hagai |
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Affiliation: | Department of Computational Biology, University of Pittsburgh School of Medicine, Biomedical Science Tower, 1058w, Pittsburgh, PA 15261, United States |
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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. |
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