分子模擬入門

出版時(shí)間:2010-8  出版社:弗蘭科爾(Daan Frenkel) 世界圖書出版公司 (2010-08出版)  作者:弗蘭科爾(Daan Frenkel),Berend Smit  頁(yè)數(shù):638  
Tag標(biāo)簽:無(wú)  

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.

內(nèi)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".

作者簡(jiǎn)介

作者:(荷蘭)弗蘭科爾(Daan Frenkel)

書籍目錄

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

章節(jié)摘錄

插圖: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.

編輯推薦

《分子模擬入門(第2版)》由世界圖書出版公司出版 。

圖書封面

圖書標(biāo)簽Tags

無(wú)

評(píng)論、評(píng)分、閱讀與下載


    分子模擬入門 PDF格式下載


用戶評(píng)論 (總計(jì)9條)

 
 

  •   作為分子動(dòng)力學(xué)方面的起步教材,這本書很實(shí)用,原理闡述很清晰。
  •   分子模擬領(lǐng)域,Daan Frenkel 的學(xué)術(shù)成就毋庸贅言,那么Daan的書還有什么可太多評(píng)論的呢?此書和Allen & Tildesley 的《computer simulation of liquids》 應(yīng)該是此領(lǐng)域的“經(jīng)典”了吧!或許只有時(shí)間是此書的缺點(diǎn),分子模擬中最新的前沿發(fā)展,比如最火最熱的生物體系的模擬,是不能在這本書里面找到的。不過(guò),聽說(shuō)Daan已經(jīng)開始在寫第三版了。。。大家期待吧。剛學(xué)模擬那會(huì)兒,只有汪文川老師等人翻譯的中譯本,后來(lái)讀了英文原版的,里面有些意思中文版的理解是有問(wèn)題的。本人手邊既有這本影印版的,也有Academic Press的原版的。但為什么影印版的紙張質(zhì)量這么不給力呢?本來(lái)想給5星的,不過(guò)由于紙張。。。就給4星了。如果裝幀紙張印刷質(zhì)量和Academic Press的原版接近,而價(jià)格即便翻番(¥120),我也會(huì)買的,因?yàn)樵孢€是比較貴的(差不多要50英鎊)。
  •   評(píng)價(jià)一下還要這么多字,其實(shí)我只想說(shuō)兩個(gè)“很好”。
  •   這本書對(duì)于分子模擬入門還是很好的,但是平裝本印刷質(zhì)量也有點(diǎn)太爛了,手指在標(biāo)題文字上面劃劃就會(huì)掉色,稍不注意會(huì)染得書上到處都是黑印子,雖然不深,但是真的影響看書人的心情
  •   這個(gè)專業(yè)的經(jīng)典,雖然是影印版,但趕腳很值。書紙張還行,很厚實(shí),喜歡
  •   書不錯(cuò)挺好的,質(zhì)量也很好。
  •   紙質(zhì)還行,封面有點(diǎn)磨損的白花
  •   正版, 書的內(nèi)容也是不錯(cuò)的, 希望出版社紙張能夠用好一些的.
  •   淺顯易懂,是學(xué)分子動(dòng)力學(xué)入門的好書籍,一下買了3本。呵呵
 

250萬(wàn)本中文圖書簡(jiǎn)介、評(píng)論、評(píng)分,PDF格式免費(fèi)下載。 第一圖書網(wǎng) 手機(jī)版

京ICP備13047387號(hào)-7