This book provides a practical introduction to the range of different techniques available for the simulation of molecular systems. The text includes a library of program modules written in Fortran 90 with which the simulations discussed in the text were performed. Each chapter describes a general class of methods or algorithms, and then illustrates their use with example programs, written using the module library. Topics covered include energy functions, geometry optimization and reaction path location techniques, normal mode analysis, molecular dynamics and Monte Carlo simulations and free energy calculations. This book will be of interest to advanced undergraduates, graduate students and researchers who use molecular simulation techniques, particularly in theoretical and computational chemistry, biophysics and computational molecular physics.

Review

'This text straddles the boundary between theory and experiment ... Martin Field's book is aimed at the novice user who is likely to be a graduate student or researcher in computational chemistry or biophysics. The provision of example programs ensures that readers should achieve a reasonable understanding of how simulations are performed and how the programs work ... This book is likely to spend much time sitting next to the mouse by a terminal.' The Times Higher Education Supplement

' ... this textbook is presented in an interesting style and is quite readable, even for relative newcomers to this field. It is certainly an appropriate book for the advanced undergraduate or graduate course level, and will be a valuable teaching aid for those presenting this topic. It should be of interest not only to the physical chemist, but also to those involved in computational biophysics, biochemistry or molecular physics.' Scientific Computing World

'The book is a good introduction to simulation. It is suitable for university course work, including computer practicals ... as well as for training company employees new to molecular simulation.' Florian M�ller-Plathe, Angewandte Chemie

'The book shouold be particularly useful to all active practitioners in molecular simulation techniques, chiefly graduate students and researchers in universities and industry ... this book is a valuable addition to my shelf and one that I must make sure doesn't disappear because my research group has taken off with it!' Neil L. Allan, Chemistry and Industry

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