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Polynomial path for the calculation of liquid state free energies from computer simulations tested on liquid water
Author(s) -
Mezei Mihaly
Publication year - 1992
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540130515
Subject(s) - thermodynamic integration , monte carlo method , gaussian , statistical physics , liquid state , polynomial , thermodynamics , path (computing) , molecular dynamics , mathematics , chemistry , physics , computational chemistry , computer science , mathematical analysis , statistics , programming language
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.