Multibaric-multithermal ensemble simulations for fluid systems

被引：0
|
作者：
Okumura, H [1 ]
Okamoto, Y
机构：
[1] Inst Mol Sci, Dept Theoret Studies, Okazaki, Aichi 4448585, Japan
[2] Grad Univ Adv Studies, Dept Struct & Funct Mol Sci, Okazaki, Aichi 4448585, Japan
来源：
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS | 2005年 / 350卷 / 01期
关键词：
multibaric-multithermal ensemble; Monte Carlo simulation; molecular dynamics simulation; Lsennard-Jones;
D O I：
10.1016/j.physa.2004.11.030
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We present new generalized-ensemble molecular dynamics and Monte Carlo simulation methods, which we refer to as the multibaric-multithermal algorithms. The multibaric-multithermal simulations perform random walks widely both in the potential-energy space and in the volume space. From only one simulation run, therefore, one can calculate isobaric-isothermal-ensemble averages in wide ranges of temperature and pressure. We test the effectiveness of this algorithm by applying it to a Lennard-Jones 12-6 potential system. (c) 2004 Elsevier B.V. All rights reserved.
引用
收藏
页码：150 / 158
页数：9
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