| 词条 | 分子模拟入门 |
| 释义 | 图书信息书名：分子模拟入门 出版社: 世界图书出版公司; 第2版 (2010年8月1日) 外文书名: understanding molecular simulation 平装: 638页 正文语种: 英语 开本: 24 isbn: 9787510023996, 7510023998 条形码: 9787510023996 商品尺寸: 22.2 x 14.8 x 3 cm 商品重量: 762 g 品牌: 世界图书出版公司北京公司 内容简介《分子模拟入门(第2版)》主要内容简介：Whydidwewriteasecondedition？Aminorrevisionofthefirsteditionwouldhavebeenadequatetocorrectthe（admittedlymany）typographicalmistakes.However,manyofthenicecommentsthatwereceivedfromstu-dentsandcolleaguesalike,endedwitharemarkofthetype:"unfortunately,youdon'tdiscusstopicx". 作者简介作者：（荷兰）弗兰科尔（DaanFrenkel） 目录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 |
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