THERMOSTATTED MOLECULAR-DYNAMICS - HOW TO AVOID THE TODA DEMON HIDDEN IN NOSE-HOOVER DYNAMICS

被引：136

作者：

HOLIAN, BL ^{[1
]}

VOTER, AF ^{[1
]}

RAVELO, R ^{[1
]}

机构：

[1] UNIV TEXAS,DEPT PHYS,EL PASO,TX 79968

来源：

PHYSICAL REVIEW E | 1995年 / 52卷 / 03期

关键词：

D O I：

10.1103/PhysRevE.52.2338

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 ; 080103 ; 080704 ;

摘要：

The Nose-Hoover thermostat, which is often used in the hope of modifying molecular dynamics trajectories in order to achieve canonical-ensemble averages, has hidden in it a Toda ''demon,'' which can give rise to unwanted, noncanonical undulations in the instantaneous kinetic temperature. We show how these long-lived oscillations arise from insufficient coupling of the thermostat to the atoms, and give straightforward, practical procedures for avoiding this weak-coupling pathology in isothermal molecular dynamics simulations.

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页码：2338 / 2347

页数：10

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