[32] A novel Monte Carlo algorithm for polarizable force fields: Application to a fluctuating charge model for water

M.G. Martin, B. Chen, and J.I. Siepmann

J. Chem. Phys. 108, 3383-3385 (1998)

Publication Abstract

In this Monte Carlo algorithm for polarizable force fields, the fluctuatingcharges are treated as special degrees of freedom subject to a secondary low-temperature thermostat in close analogy to the extended Lagrangianformalism commonly used in molecular dynamics simulations of such systems. The algorithm is applied to Berne’s SPC-FQ (simple point charge–fluctuating charge) model for water. The robustness of the algorithm with respect to the temperature of the secondary thermostat and to the fraction of fluctuating-charge moves is investigated. With the new algorithm, the cost of Monte Carlo simulations using fluctuating-charge force fields increases by less than an order of magnitude compared to simulations using the parent fixed-charge force fields.

A novel Monte Carlo algorithm for polarizable force fields: Application to a fluctuating charge model for water