Molecular dynamics simulations with constrained roto-translational motions: Theoretical basis and statistical mechanical consistency

被引：96

作者：

Amadei, A ^{[1
]}

Chillemi, G ^{[1
]}

Ceruso, MA ^{[1
]}

Grottesi, A ^{[1
]}

Di Nola, A ^{[1
]}

机构：

[1] Univ Rome La Sapienza, Dept Chem, I-00185 Rome, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 112卷 / 01期

关键词：

D O I：

10.1063/1.480557

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：

From a specific definition of the roto-translational (external) and intramolecular (internal) coordinates, a constrained dynamics algorithm is derived for removing the roto-translational motions during molecular dynamics simulations, within the leap-frog integration scheme. In the paper the theoretical basis of this new method and its statistical mechanical consistency are reported, together with two applications. (C) 2000 American Institute of Physics. [S0021-9606(00)50201-3].

引用

页码：9 / 23

页数：15

共 17 条

[1] Extensions of the quasi-Gaussian entropy theory [J].