The anisotropic virial-biased sampling for Monte Carlo simulations in the isothermal—isobaric ensemble

PÁL JEDLOVSZKY Department of Physiology and Biophysics, Mount Sinai School of Medicine, City University of New York, New York, NY, 10029, USA

MIHALY MEZEI Department of Physiology and Biophysics, Mount Sinai School of Medicine, City University of New York, New York, NY, 10029, USA

Abstract

The original virial-biased sampling of Mezei (1983, Molec. Phys., 37, 1779) that changes the simulation cell's volume isotropically has been generalized to anisotropical changes. Calculations on liquid water and the aqueous solution of the dimethylphosphate—sodium ion pair demonstrate the computational gains of the virial-biased techniques. The additional gain obtainable by the anisotropic biasing is also demonstrated.

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The anisotropic virial-biased sampling for Monte Carlo simulations in the isothermal—isobaric ensemble

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The anisotropic virial-biased sampling for Monte Carlo simulations in the isothermal—isobaric ensemble

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