The Anisotropic Virial-Biased Sampling for Monte Carlo
Simulations in the Isobaric-Isothermal Ensemble
Abstract:
The original virial-biased sampling of Mezei [1]
that changes the simulation cell's volume isotropically
has been generalized to anisotropical changes.
Calculations on liquid water and the aqueous solution of the
dimethyl phospate - sodium ion pair demonstrate the
computational
gains of the virial biased techniqes.