ON THE BERENDSEN THERMOSTAT

被引：206

作者：

LEMAK, AS

BALABAEV, NK

机构：

[1] Institute of Mathematical Problems of Biology, Russian Academy of Sciences, Pushchino, Moscow Region

来源：

MOLECULAR SIMULATION | 1994年 / 13卷 / 03期

关键词：

MOLECULAR DYNAMICS; HEAT BATH; BERENDSEN THERMOSTAT; COLLISIONAL DYNAMICS;

D O I：

10.1080/08927029408021981

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 behaviour of the total momentum of a system immersed in the Berendsen thermostat is analyzed. It has been found that under certain conditions the kinetic energy of the system can be transformed from internal degrees of freedom to the external ones, and conversely. A concrete example of such a transformation is presented. The results of molecular dynamics simulations of the Fe4S4(SH)4 complex coupled to different external heat baths are discussed.

引用

页码：177 / 187

页数：11