Book contents
- Frontmatter
- Contents
- Preface to the first edition
- Preface to the second edition
- About the software
- 1 Introduction
- 2 Basic molecular dynamics
- 3 Simulating simple systems
- 4 Equilibrium properties of simple fluids
- 5 Dynamical properties of simple fluids
- 6 Alternative ensembles
- 7 Nonequilibrium dynamics
- 8 Rigid molecules
- 9 Flexible molecules
- 10 Geometrically constrained molecules
- 11 Internal coordinates
- 12 Many-body interactions
- 13 Long-range interactions
- 14 Step potentials
- 15 Time-dependent phenomena
- 16 Granular dynamics
- 17 Algorithms for supercomputers
- 18 More about software
- 19 The future
- Appendix
- References
- Function index
- Index
- Colophon
Preface to the first edition
Published online by Cambridge University Press: 28 February 2011
- Frontmatter
- Contents
- Preface to the first edition
- Preface to the second edition
- About the software
- 1 Introduction
- 2 Basic molecular dynamics
- 3 Simulating simple systems
- 4 Equilibrium properties of simple fluids
- 5 Dynamical properties of simple fluids
- 6 Alternative ensembles
- 7 Nonequilibrium dynamics
- 8 Rigid molecules
- 9 Flexible molecules
- 10 Geometrically constrained molecules
- 11 Internal coordinates
- 12 Many-body interactions
- 13 Long-range interactions
- 14 Step potentials
- 15 Time-dependent phenomena
- 16 Granular dynamics
- 17 Algorithms for supercomputers
- 18 More about software
- 19 The future
- Appendix
- References
- Function index
- Index
- Colophon
Summary
Molecular dynamics simulation provides the methodology for detailed microscopic modeling on the molecular scale. After all, the nature of matter is to be found in the structure and motion of its constituent building blocks, and the dynamics is contained in the solution to the N-body problem. Given that the classical N-body problem lacks a general analytical solution, the only path open is the numerical one. Scientists engaged in studying matter at this level require computational tools to allow them to follow the movement of individual molecules and it is this need that the molecular dynamics approach aims to fulfill.
The all-important question that arises repeatedly in numerous contexts is the relation between the bulk properties of matter – be it in the liquid, solid, or gaseous state – and the underlying interactions among the constituent atoms or molecules. Rather than attempting to deduce microscopic behavior directly from experiment, the molecular dynamics method – MD for short – follows the constructive approach in that it tries to reproduce the behavior using model systems. The continually increasing power of computers makes it possible to pose questions of greater complexity, with a realistic expectation of obtaining meaningful answers; the inescapable conclusion is that MD will – if it hasn't already – become an indispensable part of the theorist's toolbox. Applications of MD are to be found in physics, chemistry, biochemistry, materials science, and in branches of engineering.
This is a recipe book. More precisely, it is a combination of an introduction to MD for the beginner, and a cookbook and reference manual for the more experienced practitioner.
- Type
- Chapter
- Information
- The Art of Molecular Dynamics Simulation , pp. ix - xiPublisher: Cambridge University PressPrint publication year: 2004