CONSTANT-PRESSURE MOLECULAR-DYNAMICS ALGORITHMS

被引：4652

作者：

MARTYNA, GJ ^{[1
]}

TOBIAS, DJ ^{[1
]}

KLEIN, ML ^{[1
]}

机构：

[1] UNIV PENN,DEPT CHEM,PHILADELPHIA,PA 19104

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 101卷 / 05期

关键词：

D O I：

10.1063/1.467468

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：

Modularly invariant equations of motion are derived that generate the isothermal-isobaric ensemble as their phase space averages. Isotropic volume fluctuations and fully flexible simulation cells as well as a hybrid scheme that naturally combines the two motions are considered. The resulting methods are tested on two problems, a particle in a one-dimensional periodic potential and a spherical model of C-60 in the solid/fluid phase.

引用

页码：4177 / 4189

页数：13

共 24 条

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