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

被引：7

作者：

Jedlovszky, P ^{[1
]}

Mezei, M ^{[1
]}

机构：

[1] CUNY, Mt Sinai Med Ctr, Dept Physiol & Biophys, New York, NY 10029 USA

来源：

MOLECULAR PHYSICS | 1999年 / 96卷 / 02期

关键词：

D O I：

10.1080/002689799165927

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：293 / 296

页数：4

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