●Preface to the first edition
●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
●部分目錄