分子及团簇的分子动力学模拟——介绍一个计算化学实验  

Molecular Dynamics Simulation of Molecule or Cluster:Introducing a Computational Chemistry Experiment

作　　者：张恒[1] 宋其圣[1] 贾春江[1] 苑世领[1] Heng Zhang;Qisheng Song;Chunjiang Jia;Shiling Yuan(School of Chemistry and Chemical Engineering,Shandong University,Jinan 250199,China.)

机构地区：[1]山东大学化学与化工学院,济南250199

出　　处：《大学化学》2023年第5期172-180,共9页University Chemistry

基　　金：山东省本科教学改革研究项目(M2021336,Z2021039);山东大学教育教学改革研究项目(2022Y073,2021S09,2021Y232,2019P02);山东大学实验室建设与管理研究项目(sy20221201);山东省研究生教育优质课程建设项目(SDYKC21014);山东大学分子模拟虚拟教研室项目。

摘　　要：分子动力学方法在化学及相关学科研究中的重要地位日趋凸显,但在本科化学实验中鲜有涉及,现有计算化学实验多侧重量子化学方法对分子性质的计算。为普及分子动力学模拟这一有力工具,同时帮助学生理解分子的动态行为,本文以丙氨酸二肽模型分子为例设计了一个简单的分子动力学模拟实验。通过本实验学生能初步掌握分子动力学模拟的基本原理、流程和分析方法,同时加深对物理化学中势能面等抽象概念的理解。本实验即可作为单独设课的计算化学实验的内容,亦可在物理化学实验中作为拓展实验开设。The role of molecular dynamics simulation in the research of chemistry and related disciplines has become increasingly prominent.However,it is rarely involved in undergraduate chemistry experiments.Existing computational chemistry experiments mostly focus on the calculation of molecular properties by quantum chemistry methods.To popularize molecular dynamics simulation as a powerful tool in undergraduate experimental teaching and help students understand the dynamic behavior of molecules,alanine dipeptide is used as an example to design a simple molecular dynamics simulation experiment.Through this experiment,students can grasp the basic principles,processes,and result processing methods of molecular dynamics simulation.Furthermore,it can deepen their understanding of abstract concepts,such as potential energy surfaces,in physical chemistry.This experiment can be used as the content of a computational chemistry experiment or as an extended physical chemistry experiment.

关 键 词：分子模拟 计算化学 分子动力学 物理化学实验 

分 类 号：G64[文化科学—高等教育学] O6[文化科学—教育学]