YASP - A MOLECULAR SIMULATION PACKAGE

被引：176

作者：

MULLERPLATHE, F

机构：

[1] Laboratorium für Physikalische Chemie, Eidgenössische Technische Hochschule, ETH-Zentrum

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1993年 / 78卷 / 1-2期

关键词：

D O I：

10.1016/0010-4655(93)90144-2

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Details of the implementation, user interface and file formats of the YASP molecular dynamics program (version 3.0) are described. Version 3.0 has been extensively rewritten with respect to earlier versions. The features now include Coulombic interactions, reaction field approximation, external forces, position restraining, fully vectorised treatment of bond constraints, constraint contributions to the pressure, efficient and well-vectorised evaluation of bonded and nonbonded interactions.

引用

页码：77 / 94

页数：18

共 24 条

[1]

Allen M.P., 1987, COMPUTER SIMULATION

[2]

[Anonymous], 1955, MOL VIBRATIONS

[3] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].