Excess free energy of different water models computed by Monte Carlo methods |
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| Authors: | Mihaly Mezei |
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| Institution: | Chemistry Department , Hunter College of the City University of New York , 695 Park Avenue, New York, N.Y., 10021, U.S.A. |
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| Abstract: | The excess free energy and entropy of three water models (ST2, MCY and SPC) are determined using Monte Carlo thermodynamic integration, with soft spheres as a reference system. The method used is compared with two other methods, the umbrella sampling and the overlap ratio methods. A simple self check for the umbrella sampling method is proposed. |
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