- Title Pages
- Dedication
- Preface
- From the Preface to the First Edition
- 1 Introduction
- 2 Statistical mechanics
- 3 Molecular dynamics
- 4 Monte Carlo methods
- 5 Some tricks of the trade
- 6 Long-range forces
- 7 Parallel simulation
- 8 How to analyse the results
- 9 Advanced Monte Carlo methods
- 10 Rare event simulation
- 11 Nonequilibrium molecular dynamics
- 12 Mesoscale methods
- 13 Quantum simulations
- 14 Inhomogeneous fluids
- Appendix A Computers and computer simulation
- Appendix B Reduced units
- Appendix C Calculation of forces and torques
- Appendix D Fourier transforms and series
- Appendix E Random numbers
- Appendix F Configurational temperature
- List of Acronyms
- List of Greek Symbols
- List of Roman Symbols
- List of Examples
- List of Codes
- Bibliography
- Index

# Introduction

# Introduction

- Chapter:
- (p.1) 1 Introduction
- Source:
- Computer Simulation of Liquids
- Author(s):
### Michael P. Allen

### Dominic J. Tildesley

- Publisher:
- Oxford University Press

This chapter contains a short review of the development of computer simulation, and its place in research as a complement to experiment and theory. This is followed by an introduction to intermolecular interactions, and the way that they are modelled on a computer, complete with examples of program code. Force fields are introduced to describe the full range of interactions in atomic and molecular fluids and a number of coarsegrained models for exploring liquid-crystalline and polymer systems are also considered. The consequences of performing bulk simulations using finite-size systems are described, along with the way that these problems can be mitigated by the use of periodic boundary conditions.

*Keywords:*
Computer-simulation, force-field, pair-potential, periodic-boundary-conditions

Oxford Scholarship Online requires a subscription or purchase to access the full text of books within the service. Public users can however freely search the site and view the abstracts and keywords for each book and chapter.

Please, subscribe or login to access full text content.

If you think you should have access to this title, please contact your librarian.

To troubleshoot, please check our FAQs , and if you can't find the answer there, please contact us .

- Title Pages
- Dedication
- Preface
- From the Preface to the First Edition
- 1 Introduction
- 2 Statistical mechanics
- 3 Molecular dynamics
- 4 Monte Carlo methods
- 5 Some tricks of the trade
- 6 Long-range forces
- 7 Parallel simulation
- 8 How to analyse the results
- 9 Advanced Monte Carlo methods
- 10 Rare event simulation
- 11 Nonequilibrium molecular dynamics
- 12 Mesoscale methods
- 13 Quantum simulations
- 14 Inhomogeneous fluids
- Appendix A Computers and computer simulation
- Appendix B Reduced units
- Appendix C Calculation of forces and torques
- Appendix D Fourier transforms and series
- Appendix E Random numbers
- Appendix F Configurational temperature
- List of Acronyms
- List of Greek Symbols
- List of Roman Symbols
- List of Examples
- List of Codes
- Bibliography
- Index