Excess free energy of different water models computed by Monte Carlo methods
- 20 December 1982
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 47 (6) , 1307-1315
- https://doi.org/10.1080/00268978200100992
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.Keywords
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