HYBRID MOLECULAR-DYNAMICS

被引：17

作者：

HEERMANN, DW ^{[1
]}

NIELABA, P ^{[1
]}

ROVERE, M ^{[1
]}

机构：

[1] UNIV MAINZ,INST PHYS,W-6500 MAINZ,GERMANY

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1990年 / 60卷 / 03期

关键词：

D O I：

10.1016/0010-4655(90)90030-5

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

In this paper we present a hybrid molecular-dynamics algorithm. With this algorithm temperature is incorporated into the micro-canonical formulation of the equations of motion. Such a scheme allows a global update of a configuration. We present simulation results on the acceptance rate, structural and thermodynamic properties of a three-dimensional Lennard-Jones system. In particular, we are able to compute the specific heat and present data for the specific heat for two densities. These simulations were performed on a parallel computer using a parallel algorithm. © 1990.

引用

页码：311 / 318

页数：8

共 23 条

[1] MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE [J].