Configurational temperature in membrane simulations using dissipative particle dynamics

被引：39

作者：

Allen, MP ^{[1
]}

机构：

[1] Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England

[2] Univ Warwick, Ctr Comp Sci, Coventry CV4 7AL, W Midlands, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2006年 / 110卷 / 08期

关键词：

D O I：

10.1021/jp055119e

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 use of excessively long time steps in dissipative particle dynamics simulations may produce simulation artifacts clue to the generation of configurations which are not representative of the desired canonical ensemble. The configurational temperature, among other quantities, may be used to assess the extent of the deviation from equilibrium. This paper presents results for simulations of models of water and lipid bilayer membranes to illustrate the nature of the problems.

引用

页码：3823 / 3830

页数：8

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