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

Authors
Jedlovszky, P Mezei, M
Citation
P. Jedlovszky et M. Mezei, The anisotropic virial-biased sampling for Monte Carlo simulations in the isothermal-isobaric ensemble, MOLEC PHYS, 96(2), 1999, pp. 293-296
Citations number
6
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
00268976 → ACNP
Volume
96
Issue
2
Year of publication
1999
Pages
293 - 296
Database
ISI
SICI code
0026-8976(19990120)96:2<293:TAVSFM>2.0.ZU;2-1
Abstract
The original virial-biased sampling of Mezei (1983, Molec. Phys., 37, 1779) that changes the simulation cell's volume isotropically has been generaliz ed to anisotropical changes. Calculations on liquid water and the aqueous s olution of the dimethylphosphate-sodium ion pair demonstrate the computatio nal gains of the virial-biased techniques. The additional gain obtainable b y the anisotropic biasing is also demonstrated.