分子模擬入門(第2版) [Understanding Molecular Simulation] pdf epub mobi txt 電子書 下載 2024

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分子模擬入門(第2版) [Understanding Molecular Simulation]

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齣版社: 世界圖書齣版公司
ISBN:9787510023996
版次:2
商品編碼:10516009
包裝:平裝
外文名稱:Understanding Molecular Simulation
開本:24開
齣版時間:2010-08-01
用紙:膠版紙
頁數:638
正文語種:英文

分子模擬入門(第2版) [Understanding Molecular Simulation] epub 下載 mobi 下載 pdf 下載 txt 電子書 下載 2024

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分子模擬入門(第2版) [Understanding Molecular Simulation] epub 下載 mobi 下載 pdf 下載 txt 電子書 下載 2024

分子模擬入門(第2版) [Understanding Molecular Simulation] pdf epub mobi txt 電子書 下載



具體描述

內容簡介

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".

內頁插圖

目錄

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

精彩書摘

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.

前言/序言

  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 dont 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.

分子模擬入門(第2版) [Understanding Molecular Simulation] 下載 mobi epub pdf txt 電子書

分子模擬入門(第2版) [Understanding Molecular Simulation] pdf epub mobi txt 電子書 下載
想要找書就要到 靜流書站
立刻按 ctrl+D收藏本頁
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書的紙張很不錯,物流也很快。

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? 藥物基因組學

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包裝太爛瞭,書看著像正版,但是有瞭上一本的教訓,這本也不敢恭維瞭

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¥60.40

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解釋型工作即通過模擬解釋現象、建立理論、探討機理,從而為實驗奠定理論基礎。

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商品是否給力?快分享你的購買心得吧~

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