点击选择搜索分类
首页 - 科普/百科- 正文
☆☆☆☆☆
||
[法] Martin J.Field(M.J.菲尔德) 著
出版社: 世界图书出版公司 ISBN:9787510084430 版次:1 商品编码:11642888 包装:平装 开本:16开 出版时间:2015-01-01 用纸:胶版纸 正文语种:英文
Preface to the second edition
1 Preliminaries
1.1 Introduction
1.2 Python
1.3 Object-oriented programming
1.4 The pDynamo library
1.5 Notation and units
2 Chemical models and representations
2.1 Introduction
2.2 The System class
2.3 Example 1
2.4 Common molecular representations
2.5 Example 2
3 Coordinates and coordinate manipulations
3.1 Introduction
3.2 Connectivity
3.3 Internal coordinates
3.4 Example 3
3.5 Miscellaneous transformations
3.6 Superimposing structures
3.7 Example 4
4 Quantum chemical models
4.1 Introduction
4.2 The Born-Oppenheimer approximation
4.3 Strategies for obtaining energies on a potential energy surface
4.4 Molecular orbital methods
4.5 The Hartree-Fock approximation
4.6 Analysis of the charge density
4.7 Example 5
4.8 Derivatives of the potential energy
4.9 Example 6
5 Molecular mechanics
5.1 Introduction
5.2 Typical empirical energy functions
5.3 Calculating a molecular mechanics energy
5.4 Example 7
5.5 Parametrizing potential energy functions
5.6 Soft constraints
Hybrid potentials
6.1 Introduction
6.2 Combining QC and MM potentials
6.3 Example 8
6.4 Covalent bonds between QC and MM atoms
6.5 Example 9
Finding stationary points and reaction paths on potential
energy surfaces
7.1 Introduction
7.2 Exploring potential energy surfaces
7.3 Locating minima
7.4 Example 10
7.5 Locating saddle points
7.6 Example 11
7.7 Following reaction paths
7.8 Example 12
7.9 Determining complete reaction paths
7.10 Example 13
8 Normal mode analysis
8.1 Introduction
8.2 Calculation of the normal modes
8.3 Rotational and translational modes
8.4 Generating normal mode trajectories
8.5 Example 14
8.6 Calculation of thermodynamic quantities
8.7 Example 15
……
Appendix 1 The pDynamo library
Appendix 2 Mathematical appendix
Appendix 3 Solvent boxes and solvated molecules
分子体系模拟应用入门(第2版)(英文版) 电子书 下载 mobi epub pdf txt
分子体系模拟应用入门(第2版)(英文版)-so88
分子体系模拟应用入门(第2版)(英文版) pdf epub mobi txt 电子书 下载 2022
图书介绍
☆☆☆☆☆
||
[法] Martin J.Field(M.J.菲尔德) 著
出版社: 世界图书出版公司 ISBN:9787510084430 版次:1 商品编码:11642888 包装:平装 开本:16开 出版时间:2015-01-01 用纸:胶版纸 正文语种:英文
内容简介
《分子体系模拟应用入门(第2版)(英文版)》是一本分子体系计算机模拟的入门性及实践指导性教材,这是扩展了的第二版,大量介绍了原子层面的分子模拟技巧。书中囊括了大量的Python中的案例和程序模型,并做了详细的描述,这些实例涉及化学、生物学及材料科学。内页插图
目录
Preface to the first editionPreface to the second edition
1 Preliminaries
1.1 Introduction
1.2 Python
1.3 Object-oriented programming
1.4 The pDynamo library
1.5 Notation and units
2 Chemical models and representations
2.1 Introduction
2.2 The System class
2.3 Example 1
2.4 Common molecular representations
2.5 Example 2
3 Coordinates and coordinate manipulations
3.1 Introduction
3.2 Connectivity
3.3 Internal coordinates
3.4 Example 3
3.5 Miscellaneous transformations
3.6 Superimposing structures
3.7 Example 4
4 Quantum chemical models
4.1 Introduction
4.2 The Born-Oppenheimer approximation
4.3 Strategies for obtaining energies on a potential energy surface
4.4 Molecular orbital methods
4.5 The Hartree-Fock approximation
4.6 Analysis of the charge density
4.7 Example 5
4.8 Derivatives of the potential energy
4.9 Example 6
5 Molecular mechanics
5.1 Introduction
5.2 Typical empirical energy functions
5.3 Calculating a molecular mechanics energy
5.4 Example 7
5.5 Parametrizing potential energy functions
5.6 Soft constraints
Hybrid potentials
6.1 Introduction
6.2 Combining QC and MM potentials
6.3 Example 8
6.4 Covalent bonds between QC and MM atoms
6.5 Example 9
Finding stationary points and reaction paths on potential
energy surfaces
7.1 Introduction
7.2 Exploring potential energy surfaces
7.3 Locating minima
7.4 Example 10
7.5 Locating saddle points
7.6 Example 11
7.7 Following reaction paths
7.8 Example 12
7.9 Determining complete reaction paths
7.10 Example 13
8 Normal mode analysis
8.1 Introduction
8.2 Calculation of the normal modes
8.3 Rotational and translational modes
8.4 Generating normal mode trajectories
8.5 Example 14
8.6 Calculation of thermodynamic quantities
8.7 Example 15
……
Appendix 1 The pDynamo library
Appendix 2 Mathematical appendix
Appendix 3 Solvent boxes and solvated molecules
前言/序言
分子体系模拟应用入门(第2版)(英文版) 电子书 下载 mobi epub pdf txt
电子书下载地址:
相关电子书推荐:
- 文件名
- 第七届艾特奖获奖作品年鉴 国际空间设计大奖艾特奖组
- 花朵的秘密生命
- 世界著名的100个海洋神话传说/图说海洋
- 线性代数(原书第9版)/华章数学译丛
- 研究生教材 电力市场经济学:理论与政策 中国电力出版社
- 公司法司法实务与办案指引(第二版)
- {RT}神秘的西域-齐浩然著 金盾出版社 9787508291963
- 商业银行信贷法律风险精析(第4版)
- 励志哲理故事
- 注册环保工程师执业资格考试公共基础考试复习教程(第2版全
- 正版 戴震文集(中国历史文集丛刊) (清)戴震,赵玉新 点校 9787101007589
- 2016年国家司法考试厚大讲义同步训练系列:杨雄讲刑诉之同步训练
- 蝴蝶-第一次发现丛书
- 新三板实战操作之道(精装版)
- 致命伴侣——在细菌的世界里求生