分子体系模拟应用入门-第2版

内容简介

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　　《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。

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目录

Preface to the first editionPreface to the second edition1 Preliminaries1.1 Introduction1.2 Python1.3 Object-oriented programming1.4 The pDynamo library1.5 Notation and units2 Chemical models and representations2.1 Introduction2.2 The System class2.3 Example 12.4 Common molecular representations2.5 Example 23 Coordinates and coordinate manipulations3.1 Introduction3.2 Connectivity3.3 Internal coordinates3.4 Example 33.5 Miscellaneous transformations3.6 Superimposing structures3.7 Example 44 Quantum chemical models4.1 Introduction4.2 The Born-Oppenheimer approximation4.3 Strategies for obtaining energies on a potential energy surface4.4 Molecular orbital methods4.5 The Hartree-Fock approximation4.6 Analysis of the charge density4.7 Example 54.8 Derivatives of the potential energy4.9 Example 65 Molecular mechanics5.1 Introduction5.2 Typical empirical energy functions5.3 Calculating a molecular mechanics energy5.4 Example 75.5 Parametrizing potential energy functions5.6 Soft constraintsHybrid potentials6.1 Introduction6.2 Combining QC and MM potentials6.3 Example 86.4 Covalent bonds between QC and MM atoms6.5 Example 9Finding stationary points and reaction paths on potentialenergy surfaces7.1 Introduction7.2 Exploring potential energy surfaces7.3 Locating minima7.4 Example 107.5 Locating saddle points7.6 Example 117.7 Following reaction paths7.8 Example 127.9 Determining complete reaction paths7.10 Example 138 Normal mode analysis8.1 Introduction8.2 Calculation of the normal modes8.3 Rotational and translational modes8.4 Generating normal mode trajectories8.5 Example 148.6 Calculation of thermodynamic quantities8.7 Example 15……Appendix 1 The pDynamo libraryAppendix 2 Mathematical appendixAppendix 3 Solvent boxes and solvated molecules

封面

书名:分子体系模拟应用入门-第2版

作者:菲尔德

页数:339

定价:¥89.0

出版社:世界图书出版公司

出版日期:2015-01-01

ISBN:9787510084430

PDF电子书大小:122MB 高清扫描完整版