In this Second Edition an extensive series of detailed case studies introduces the reader to solutions to a variety of problems connected with the way molecular interactions and motions determine the properties of matter. The methods are widely used in studying phenomena involving everything from the simplest of liquids to highly complex molecules such as proteins. In addition to a significant amount of new material, this edition features completely rewritten software.

Contents

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

Review

"What Press' Numerical Recipes did for scientific computing in general, Dennis Rapaport's new book will do for the field of molecular-dynamics simulation...designed to be useful to both beginners and experts...it deserves wide readership." Computers in Physics

Book Description

This book, first published in 2004, is an updated edition of successful book on molecular dynamics simulation.