## Computer Simulation of LiquidsThis book provides a practical guide to molecular dynamics and Monte Carlo simulation techniques used in the modelling of simple and complex liquids. Computer simulation is an essential tool in studying the chemistry and physics of condensed matter, complementing and reinforcing both experiment and theory. Simulations provide detailed information about structure and dynamics, essential to understand the many fluid systems that play a key role in our daily lives: polymers, gels, colloidal suspensions, liquid crystals, biological membranes, and glasses. The second edition of this pioneering book aims to explain how simulation programs work, how to use them, and how to interpret the results, with examples of the latest research in this rapidly evolving field. Accompanying programs in Fortran and Python provide practical, hands-on, illustrations of the ideas in the text. |

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### Contents

1 Introduction | 1 |

2 Statistical mechanics | 46 |

3 Molecular dynamics | 95 |

4 Monte Carlo methods | 147 |

5 Some tricks of the trade | 185 |

6 Longrange forces | 216 |

7 Parallel simulation | 258 |

8 How to analyse the results | 271 |

Appendix A Computers and computer simulation | 481 |

Appendix B Reduced units | 487 |

Appendix C Calculation of forces and torques | 491 |

Appendix D Fourier transforms and series | 501 |

Appendix E Random numbers | 509 |

Appendix F Configurational temperature | 517 |

List of Acronyms | 521 |

List of Greek Symbols | 527 |

### Other editions - View all

Computer Simulation of Liquids: Second Edition Michael P. Allen,Dominic J. Tildesley No preview available - 2017 |

### Common terms and phrases

aempt algorithm angle applied approach atoms average bond Brownian dynamics calculated canonical ensemble cell centre chain Chapter charges Chem chemical potential Code coecients collision computer simulation conguration constraint coordinates correlation functions corresponding cuto dened denition density dicult dierent discussed distribution function diusion ecient eective eects electronic equations of motion equilibrium estimate Ewald sum example force eld Fourier free energy Hamiltonian integration interactions interface intermolecular laice Lennard-Jones Lennard-Jones potential linear liquid long-range matrix method Molec molecular dynamics molecules momenta Monte Carlo Monte Carlo method move multipole pair parameters particles periodic boundary perturbation phase space Phys polymer positions potential energy prole properties quantum random number reaction coordinate region replicas rotation sampling Section sphere structure suciently surface technique temperature tensor thermodynamic thermostat timestep trajectory transform uctuations values variables vector velocity velocity Verlet Verlet wrien