分子模拟入门

出版时间：2010-8  出版社：弗兰科尔(Daan Frenkel) 世界图书出版公司 (2010-08出版)  作者：弗兰科尔(Daan Frenkel),Berend Smit  页数：638  
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前言

Why did we write a second edition？ A minor revision of the first editionwould have been adequate to correct the （admittedly many） typographicalmistakes. However, many of the nice comments that we received from stu-dents and colleagues alike, ended with a remark of the type: "unfortunately,you don't discuss topic x". And indeed, we feel that, after only five years,the simulation world has changed so much that the title of the book was nolonger covered by the contents.The first edition was written in 1995 and since then several new tech-niques have appeared or matured. Most （but not all） of the major changesin the second edition deal with these new developments. In particular, wehave included a section on.

内容概要

　　Why did we write a second edition？ A minor revision of the first editionwould have been adequate to correct the （admittedly many） typographicalmistakes. However, many of the nice comments that we received from stu-dents and colleagues alike, ended with a remark of the type： "unfortunately,you dont discuss topic x".

作者简介

作者：（荷兰）弗兰科尔（Daan Frenkel）

书籍目录

Preface to the Second EditionPrefaceList of Symbols1 IntroductionPart 1 Basics2 Statistical Mechanics2.1 Entropy and Temperature2.2 Classical Statistical Mechanics2.2.1 Ergodicity2.3 Questions and Exercises3 Monte Carlo Simulations3.1 The Monte Carlo Method3.1.1 Importance Sampling3.1.2 The Metropolis Method3.2 A Basic Monte Carlo Algorithm3.2.1 The Algorithm3.2.2 Technical Details3.2.3 Detailed Balance versus Balance3.3 Trial Moves3.3.1 Translational Moves3.3.2 Orientational Moves3.4 Applications3.5 Questions and Exercises4 Molecular Dynamics Simulations4.1 Molecular Dynamics: The Idea4.2 Molecular Dynamics: A Program4.2.1 Initialization4.2.2 The Force Calculation4.2.3 Integrating the Equations of Motion4.3 Equations of Motion4.3.1 Other Algorithms4.3.2 Higher-Order Schemes4.3.3 LiouviUe Formulation of Time-Reversible Algorithms 4.3.4 Lyapunov Instability4.3.5 One More Way to Look at the Verlet Algorithm4.4 Computer Experiments4.4.1 Diffusion4.4.2 Order-Algorithm to Measure Correlations4.5 Some Applications4.6 Questions and ExercisesPart 2 Ensembles5 Monte Carlo Simulations in Various Ensembles5.1 General Approach5.2 Canonical Ensemble5.2.1 Monte Carlo Simulations5.2.2 Justification of the Algorithm5.3 Microcanonical Monte Carlo5.4 Isobaric-Isothermal Ensemble5.4.1 Statistical Mechanical Basis5.4.2 Monte Carlo Simulations5.4.3 Applications5.5 Isotension-Isothermal Ensemble5.6 Grand-Canonical Ensemble5.6.1 Statistical Mechanical Basis5.6.2 Monte Carlo Simulations5.6.3 Justification of the Algorithm5.6.4 Applications5.7 Questions and Exercises6 Molecular Dynamics in Various Ensembles6.1 Molecular Dynamics at Constant Temperature6.1.1 The Andersen Thermostat 46.1.2 Nos Hoover Thermostat……Part 3 Free Energies and Phase EquilibriaPart 4 Advanced TechniquesPart 5 Appendices

章节摘录

插图：It is difficult to talk about Monte Carlo or Molecular Dynamics programs inabstract terms. The best way to explain how such programs work is to writethem down. This will be done in the present section.Most Monte Carlo or Molecular Dynamics programs are only a few hun- dred to several thousand lines long. This is very short compared to, forinstance, a typical quantum-chemistry code. For this reason, it is not un- common that a simulator will write many different programs that are tailor-made for specific applications. The result is that there is no such thing as a standard Monte Carlo or Molecular Dynamics program. However, the cores of most MD/MC programs are, if not identical, at least very similar. Next,we shall construct such a core. It will be very rudimentary, and efficiency has been traded for clarity. But it should demonstrate how the Monte Carlomethod works.

编辑推荐

《分子模拟入门(第2版)》由世界图书出版公司出版 。

用户评论 (总计9条)

•   作为分子动力学方面的起步教材，这本书很实用，原理阐述很清晰。
•   分子模拟领域，Daan Frenkel 的学术成就毋庸赘言，那么Daan的书还有什么可太多评论的呢？此书和Allen & Tildesley 的《computer simulation of liquids》 应该是此领域的“经典”了吧！或许只有时间是此书的缺点，分子模拟中最新的前沿发展，比如最火最热的生物体系的模拟，是不能在这本书里面找到的。不过，听说Daan已经开始在写第三版了。。。大家期待吧。刚学模拟那会儿，只有汪文川老师等人翻译的中译本，后来读了英文原版的，里面有些意思中文版的理解是有问题的。本人手边既有这本影印版的，也有Academic Press的原版的。但为什么影印版的纸张质量这么不给力呢？本来想给5星的，不过由于纸张。。。就给4星了。如果装帧纸张印刷质量和Academic Press的原版接近，而价格即便翻番（￥120），我也会买的，因为原版还是比较贵的（差不多要50英镑）。
•   评价一下还要这么多字，其实我只想说两个“很好”。
•   这本书对于分子模拟入门还是很好的，但是平装本印刷质量也有点太烂了，手指在标题文字上面划划就会掉色，稍不注意会染得书上到处都是黑印子，虽然不深，但是真的影响看书人的心情
•   这个专业的经典，虽然是影印版，但赶脚很值。书纸张还行，很厚实，喜欢
•   书不错挺好的，质量也很好。
•   纸质还行，封面有点磨损的白花
•   正版, 书的内容也是不错的, 希望出版社纸张能够用好一些的.
•   浅显易懂，是学分子动力学入门的好书籍，一下买了3本。呵呵