Fluctuation formulas in molecular-dynamics simulations with the weak coupling heat bath
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چکیده
Articles you may be interested in Pressure derivatives in the classical molecular-dynamics ensemble Equation of state of a seven-dimensional hard-sphere fluid. Percus–Yevick theory and molecular-dynamics simulations J. Thermal fluctuations in a lamellar phase of a binary amphiphile–solvent mixture: A molecular-dynamics study Electronic excitation transfer in Lennard-Jones fluid: Comparison between approaches based on molecular dynamics simulation and the many-body Smoluchowski equation The statistical mechanical ensemble associated with molecular-dynamics ͑MD͒ simulations with the weak coupling ͑WC͒ thermostat proposed by Berendsen et al. ͓J. Chem. Phys. 81, 3684 ͑1984͔͒ 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 C v , pressure coefficient ␥ v , and isothermal compressibility  T are obtained. The validity of the derived distribution function and the fluctuation formulas were examined in a Lennard-Jones fluid. C v and ␥ v calculated from the formulas for the WC thermostat agree very well with those obtained in the canonical or microcanonical MD.
منابع مشابه
Molecular dynamics with coupling to an external bath
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