COMPUTER SIMULATION BY MOLECULAR DYNAMICS AS A TOOL FOR MODELLING OF MOLECULAR SYSTEMS

被引：7
作者：
Van Gunsteren, W. F. [1 ,2 ]
机构：
[1] Univ Groningen, Dept Phys Chem, NL-9747 AG Groningen, Netherlands
[2] Free Univ Amsterdam, Dept Phys, NL-1007 MC Amsterdam, Netherlands
来源：
MOLECULAR SIMULATION | 1989年 / 3卷 / 04期
关键词：
Molecular systems; molecular dynamics; chemistry;
D O I：
10.1080/08927028908031372
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：
A survey is given of methods for simulation of molecular systems on a computer. The various assumptions, approximations and limitations arc discussed and the possibility of making comparisons with experimental quantities is assessed. Finally. a number of practical applications of molecular dynamics simulation techniques in chemistry are reviewed.
引用
收藏
页码：187 / 200
页数：14
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