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• W1967084512 abstract "The statistical mechanical ensemble associated with molecular-dynamics (MD) simulations with the weak coupling (WC) thermostat proposed by Berendsen et al. [J. Chem. Phys. 81, 3684 (1984)] is analyzed. Using a generalized Liouville equation, an approximate equilibrium distribution function in the configurational space for the WC thermostat is obtained. From this distribution function, fluctuation formulas associated with the constant volume specific heat Cv, pressure coefficient γv, and isothermal compressibility βT are obtained. The validity of the derived distribution function and the fluctuation formulas were examined in a Lennard-Jones fluid. Cv and γv calculated from the formulas for the WC thermostat agree very well with those obtained in the canonical or microcanonical MD." @default.
• W1967084512 created "2016-06-24" @default.
• W1967084512 creator A5076003513 @default.
• W1967084512 date "2000-08-22" @default.
• W1967084512 modified "2023-10-06" @default.
• W1967084512 title "Fluctuation formulas in molecular-dynamics simulations with the weak coupling heat bath" @default.
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• W1967084512 doi "https://doi.org/10.1063/1.1287333" @default.
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