燕山大学学报Issue(3)：213-220,8.DOI:10.3969/j.issn.1007-791X.2015.03.004
分子模拟中常用的结构分析与表征方法综述
Summary of methods for structural analysis and characterization in molecular modeling
摘要
Abstract
Molecular modeling is developed as the computering aibility is greatly enhanced,and it mainly includes the molecular dy⁃namics simulation and Monte Carlo. Molecular modeling simulation enables the determination of a large number of data regarding materials′composition,properties,preparation and processing by virtual experiments on computers. Compared with the experiment results,the physical nature behind the phenomena can be understood.This paper summarized some methods on the structural analy⁃ses and characterization in molecular modeling,and reviewed the basic principles and applications.This work is expected to promote the applications of molecular modeling.关键词
分子模拟/分子动力学/蒙特卡洛/结构分析/综述Key words
molecular modeling/molecular dynamics simulation/Monte Carlo/structural analysis/summary分类
通用工业技术引用本文复制引用
张世良,戚力,高伟,冯士东,刘日平..分子模拟中常用的结构分析与表征方法综述[J].燕山大学学报,2015,(3):213-220,8.基金项目
国家自然科学基金资助项目（51271162）；河北省高等学校科学技术研究项目重点项目 （）
