A Practical Introduction to the Simulation of Molecular Systems

ISBN-13: 9780521852524 / Angielski / Twarda / 2007 / 344 str.

Martin J. Field

Opis

In this vital resource, Martin Field 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 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.

Recenzje

Review of the first edition: 'The book should 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

Spis treści

Preface to the second edition; Preface to the first edition; 1. Preliminaries; 2. Chemical models and representations; 3. Coordinates and co-ordinate manipulations; 4. Quantum chemical models; 5. Molecular mechanics; 6. Hybrid potentials; 7. Finding stationary points and reaction paths; 8. Normal mode analysis; 9. Molecular dynamics simulations I; 10. More on non-bonding interactions; 11. Molecular dynamics simulations II; 12. Monte Carlo simulations; Appendix 1 - The pDynamo library; Appendix 2 - Mathematical appendix; Appendix 3 - Solvent boxes and solvated molecules; Bibliography.