分子动力学模拟最为经典的一本书。 Contents: 1 Introduction 1 1.1 Historical background 1 1.2 Computer simulation 2 1.3 Molecular dynamics 4 1.4 Organization 8 1.5 Further reading 10 2 Basic molecular dynamics 11 2.1 Introduction 11 2.2 Soft-disk fluid 11 2.3 Methodology 18 2.4 Programming 20 2.5 Results 34 2.6 Further study 43 3 Simulating simple systems 44 3.1 Introduction 44 3.2 Equations of motion 44 3.3 Potential functions 46 3.4 Interaction computations 49 3.5 Integration methods 60 3.6 Initial state 67 3.7 Performance measurements 74 3.8 Trajectory sensitivity 77 3.9 Further study 82 v vi Contents 4 Equilibrium properties of simple fluids 83 4.1 Introduction 83 4.2 Thermodynamic measurements 84 4.3 Structure 90 4.4 Packing studies 96 4.5 Cluster analysis 112 4.6 Further study 118 5 Dynamical properties of simple fluids 120 5.1 Introduction 120 5.2 Transport coefficients 120 5.3 Measuring transport coefficients 124 5.4 Space–time correlation functions 134 5.5 Measurements 145 5.6 Further study 152 6 Alternative ensembles 153 6.1 Introduction 153 6.2 Feedback methods 154 6.3 Constraint methods 165 6.4 Further study 174 7 Nonequilibrium dynamics 176 7.1 Introduction 176 7.2 Homogeneous and inhomogeneous systems 176 7.3 Direct measurement 177 7.4 Modified dynamics 188 7.5 Further study 198 8 Rigid molecules 199 8.1 Introduction 199 8.2 Dynamics 200 8.3 Molecular construction 216 8.4 Measurements 222 8.5 Rotation matrix representation 232 8.6 Further study 243 9 Flexible molecules 245 9.1 Introduction 245 9.2 Description of molecule 245 9.3 Implementation details 247 9.4 Properties 251 9.5 Modeling structure formation 256 Contents vii 9.6 Surfactant models 257 9.7 Surfactant behavior 262 9.8 Further study 266 10 Geometrically constrained molecules 267 10.1 Introduction 267 10.2 Geometric constraints 267 10.3 Solving the constraint problem 270 10.4 Internal forces 278 10.5 Implementation details 286 10.6 Measurements 291 10.7 Further study 294 11 Internal coordinates 296 11.1 Introd

这本书集中在紧密相关的一组主题上，这些主题构成了该主题的基础。 这些包括规范，实现，语义，程序，编程，正确性，抽象和计算。