Generalized-Ensemble Algorithms for the Isobaric-Isothermal Ensemble

被引：30

作者：

Mori, Yoshiharu ^{[1
]}

Okamoto, Yuko ^{[1
,2
]}

机构：

[1] Nagoya Univ, Dept Phys, Nagoya, Aichi 4648602, Japan

[2] Nagoya Univ, Struct Biol Res Ctr, Nagoya, Aichi 4648602, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2010年 / 79卷 / 07期

关键词：

generalized-ensemble algorithm; multibaric-multithermal algorithm; simulated tempering; replica-exchange method; isobaric-isothermal ensemble; Monte Carlo simulation; molecular dynamics simulation; MOLECULAR-DYNAMICS SIMULATIONS; MULTIBARIC-MULTITHERMAL ENSEMBLE; MONTE-CARLO METHOD; MULTICANONICAL ENSEMBLE; PHASE-TRANSITIONS; FREE-ENERGY; SYSTEMS; TEMPERATURE;

D O I：

10.1143/JPSJ.79.074003

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present generalized-ensemble algorithms for isobaric-isothermal molecular simulations. In addition to the multibaric-multithermal algorithm and replica-exchange method for the isobaric-isothermal ensemble, which have already been proposed, we propose a simulated tempering method for this ensemble. We performed molecular dynamics simulations with these algorithms for an alanine dipeptide system in explicit water molecules to test the effectiveness of the algorithms. We found that these generalized-ensemble algorithms are all useful for conformational sampling of biomolecular systems in the isobaric-isothermal ensemble.

引用

页数：5

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