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 second 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
The second edition of The Art of Molecular Dynamics Simulation is an enlarged and updated version of the first. The principal differences between the two editions are the inclusion of a substantial amount of new material, both as additional chapters and within existing chapters, and a complete revision of all the software used in the case studies to reflect a more modern programming style. This style change is a consequence of the population shift in the research community. At the time the first edition was written older versions of the Fortran language were still in widespread use; despite this fact, C was chosen as the programming language for the book in preference to Fortran, but in a form that would appear familiar to Fortran programmers of the era. Now that C – and related languages – are in widespread use, and Fortran has even evolved to become more like C, the expressive capabilities of C can be employed to the full, resulting in software that is easier to follow. The power of desktop computers has also increased by a large factor since the case studies of the first edition were developed; in recognition of this fact some of the studies consider larger systems, reflecting a shifting view of what is considered a ‘short’ computation. Other minor changes and corrections have been incorporated throughout the text. The exhortation to employ this volume as a cookbook remains unchanged.
- Type
- Chapter
- Information
- The Art of Molecular Dynamics Simulation , pp. xiiPublisher: Cambridge University PressPrint publication year: 2004