A novel Monte Carlo algorithm for polarizable force fields: Application to a fluctuating charge model for water
- Department of Chemistry, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455-0431 (United States)
In this Monte Carlo algorithm for polarizable force fields, the fluctuating charges are treated as special degrees of freedom subject to a secondary low-temperature thermostat in close analogy to the extended Lagrangian formalism commonly used in molecular dynamics simulations of such systems. The algorithm is applied to Berne{close_quote}s SPC-FQ (simple point charge{endash}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. {copyright} {ital 1998 American Institute of Physics.}
- OSTI ID:
- 613980
- Journal Information:
- Journal of Chemical Physics, Vol. 108, Issue 9; Other Information: PBD: Mar 1998
- Country of Publication:
- United States
- Language:
- English
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