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1. computer simulation of liquid

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3. Introduction to Modeling and Simulation½²Òå

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2. The Art of Molecular Dynamics Simulation

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¡¾×÷Õß¡¿Dennis C Rapaport

¡¾³ö°æÕß¡¿Cambridge University Press

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     This book describes the extremely powerful technique of molecular dynamics simulation, which involves solving the classical many-body problem in contexts relevant to the study of matter at the atomic level. The method allows the prediction of the static and dynamic properties of substances directly from the underlying interactions between the molecules. Because there is no alternative approach capable of handling such a broad range of problems at the required level of detail, molecular dynamics methods have proved themselves indispensable in both pure and applied research. This volume will be of value to advanced students and researchers in physics, chemistry, polymer science and materials science in universities and industrial laboratories.

Contents
Preface

1 Introduction

2 Basic MD approach
soft-disk fluid, methodology, programming, equilibration, sample results.

3 Simulating simple systems
equations of motion, potential functions, interaction computations, integration methods, initial state, efficiency, trajectory sensitivity.

4 Equilibrium properties of simple fluids
thermodynamics, structure, Voronoi polyhedra, clusters.

5 Dynamical properties of simple fluids
transport coefficients, space-time correlation functions.

6 Alternative ensembles
feedback and constraint methods for constant temperature and pressure.

7 Nonequilibrium dynamics
homogeneous and inhomogeneous systems, sheared flow, heat transport.

8 Rigid molecules
dynamics, molecular construction, water, properties, hydrogen bonds.

9 Flexible molecules
polymer chains, properties.

10 Geometrically constrained molecules
solving the constraint problem, internal forces, alkane chains, properties.

11 Other interactions
long-range forces, three-body potentials, dipole fluid, liquid silicon.

12 Step potentials
computational scheme, events, results, generalizations.

13 Time-dependent phenomena
open systems, thermal convection, obstructed flow.

14 Algorithms for supercomputers
MD algorithms for distributed- and vector-processing computers.

15 The future

Appendices
data management, organizing extensive computations, utility functions, list of variables.

Bibliography

Indices
function index, subject index.

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4. Understanding Molecular Simulation From Algorithms to Applications

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ISBN: 0122673700
Title: Understanding Molecular Simulation: From Algorithms to Applications 1996-08
Author: Daan Frenkel, Berend Smit
Publisher: Academic Press
Publication Date: 1996-08
Number Of Pages: 443
Average Amazon Rating: 4.5
Summary:
Computer simulation techniques have become almost essential in the study of the macro-molecular phenomena and phase behavior on the molecular level. As these techniques become increasingly important, it is necessaryto realize that they are useful tools, but are not the goals of research. With this important distinction in mind, Understanding Molecular Simulation describes simulation techniques along with the physics behind the phenomena that these techniques simulate.
Each chapter is comprised of three components: the general theoretical basis, an outline of the necessary computer code, and a few applications which illustrate the use of the technique demonstrated. The chapters also include examples of the typical practical problems that could be solved using each technique.

Key Features
* Gives a unified presentation of computational tools used to study molecular systems in the equilibrium state
* Describes simulation techniques and physics behind the phenomena simulated
* Emphasizes important topics of phase behavior and computer simulation of macro-molecular (polymer-type) substances
* Includes references to the authors home page where additional information from the authors can be found


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5. Statistical Mechanics - Algorithms and Computations

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Statistical Mechanics - Algorithms and Computations, Krauth, Oxford 2006.pdf

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Description
This book discusses the computational approach in modern statistical physics in a clear and accessible way and demonstrates its close relation to other approaches in theoretical physics. Individual chapters focus on subjects as diverse as the hard sphere liquid, classical spin models, single quantum particles and Bose-Einstein condensation. Contained within the chapters are in-depth discussions of algorithms, ranging from basic enumeration methods to modern Monte Carlo techniques. The emphasis is on orientation, with discussion of implementation details kept to a minimum. Illustrations, tables and concise printed algorithms convey key information, making the material very accessible. The book is completely self-contained and graphs and tables can readily be reproduced, requiring minimal computer code. Most sections begin at an elementary level and lead on to the rich and difficult problems of contemporary computational and statistical physics. The book will be of interest to a wide range of students, teachers and researchers in physics and the neighbouring sciences. An accompanying CD allows incorporation of the book's content (illustrations, tables, schematic programs) into the reader's own presentations.
Reviews
"This book is the best one I have reviewed all year."-- Physical Sciences Educational Reviews

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