Polynomial Path for the Calculation of Liquid State
Free Energies from Computer Simulations,
Tested on Liquid Water
Abstract:
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 (an other variant of thermodynamic
integration), with the perturbation method and with the use of
the grand-canonical ensemble.