ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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. © 2000 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1287333
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