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

摘要: 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 extended Lagrangian formalism commonly used molecular dynamics simulations such systems. The is applied Berne’s SPC-FQ (simple point charge–fluctuating charge) model water. robustness with respect temperature and fraction fluctuating-charge moves investigated. With new algorithm, cost using fields increases by less than an order magnitude compared parent fixed-charge fields.