POLYNOMIAL PATH FOR THE CALCULATION OF LIQUID-STATE FREE-ENERGIES FROM COMPUTER-SIMULATIONS TESTED ON LIQUID WATER

被引:58
|
作者
MEZEI, M
机构
[1] Department of Physiology and Biophysics, Mount Sinai School of Medicine of the City University of New York, New York, New York
关键词
D O I
10.1002/jcc.540130515
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The polynomial path is introduced for the calculation of liquid state free energies. The well-characterized SPC, TIP4P, and MCY water models were used to demonstrate its efficiency, as well as its range of applicability in conjunction with Monte Carlo computer simulations using thermodynamic integration based on Gaussian quadratures. The technique employed is compared with the slow-growth method (another variant of thermodynamic integration), the perturbation method, and the use of the grand-canonical ensemble.
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页码:651 / 656
页数:6
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