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《分子模拟入门(第2版)》由世界图书出版公司出版 。

Preface to the Second Edition

Preface

List of Symbols

1 Introduction

Part 1 Basics

2 Statistical Mechanics

2.1 Entropy and Temperature

2.2 Classical Statistical Mechanics

2.2.1 Ergodicity

2.3 Questions and Exercises

3 Monte Carlo Simulations

3.1 The Monte Carlo Method

3.1.1 Importance Sampling

3.1.2 The Metropolis Method

3.2 A Basic Monte Carlo Algorithm

3.2.1 The Algorithm

3.2.2 Technical Details

3.2.3 Detailed Balance versus Balance

3.3 Trial Moves

3.3.1 Translational Moves

3.3.2 Orientational Moves

3.4 Applications

3.5 Questions and Exercises

4 Molecular Dynamics Simulations

4.1 Molecular Dynamics： The Idea

4.2 Molecular Dynamics： A Program

4.2.1 Initialization

4.2.2 The Force Calculation

4.2.3 Integrating the Equations of Motion

4.3 Equations of Motion

4.3.1 Other Algorithms

4.3.2 Higher-Order Schemes

4.3.3 LiouviUe Formulation of Time-Reversible Algorithms

4.3.4 Lyapunov Instability

4.3.5 One More Way to Look at the Verlet Algorithm

4.4 Computer Experiments

4.4.1 Diffusion

4.4.2 Order-Algorithm to Measure Correlations

4.5 Some Applications

4.6 Questions and Exercises

Part 2 Ensembles

5 Monte Carlo Simulations in Various Ensembles

5.1 General Approach

5.2 Canonical Ensemble

5.2.1 Monte Carlo Simulations

5.2.2 Justification of the Algorithm

5.3 Microcanonical Monte Carlo

5.4 Isobaric-Isothermal Ensemble

5.4.1 Statistical Mechanical Basis

5.4.2 Monte Carlo Simulations

5.4.3 Applications

5.5 Isotension-Isothermal Ensemble

5.6 Grand-Canonical Ensemble

5.6.1 Statistical Mechanical Basis

5.6.2 Monte Carlo Simulations

5.6.3 Justification of the Algorithm

5.6.4 Applications

5.7 Questions and Exercises

6 Molecular Dynamics in Various Ensembles

6.1 Molecular Dynamics at Constant Temperature

6.1.1 The Andersen Thermostat 4

6.1.2 Nos Hoover Thermostat

……

Part 3 Free Energies and Phase Equilibria

Part 4 Advanced Techniques

Part 5 Appendices

Daan Frenkel (born 1948, Amsterdam) is a Dutch computational physicist.

Frenkel has carried out the largest part of his research at the FOM institute AMOLF in Amsterdam where he has been employed since 1987. Professor Frenkel is one of the select foreign members of the British ´Royal Society´ and has been awarded the title of Rothschild Professor of the University of Cambridge. He is also a recipient of the Aneesur Rahman Prize of the American Physical Society which may be considered as the Nobel prize equivalent in computational physics. In 2001 he was awarded the Spinozapremie, also known as the ´Dutch Nobel prize´. Frenkel has co-authored ´Understanding Molecular Simulation´ which has grown into a handbook used worldwide by aspiring computational physicists. Currently he is a professor at the universities of Amsterdam, Utrecht, Beijing and Cambridge.

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This book is not a computer simulation cookbook . our aim is to explain the physics that is behind the " recipes " of molecular simulation of course , we also give the recipes themselves , because otherwise the book would be too abstract to be of much practical use . the scope of this book is necessarily limited : we do not aim to discuss all aspects of computer simulation . rather , we intend to give a unified presentation of those computational tools that are currently used to study the equilibrium properties and , in particular , the phase behavior of molecular and supramolecular substances . moreover , we intentionally restrict the discussion to simulations of classical many - body systems , even though some of the techniques mentioned can be applied to quantum systems as well . and ,...

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《分子模拟入门(第2版)》由世界图书出版公司出版 。

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