分子模擬入門

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.

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