A Practical Introduction to the Simulation of Molecular Systems

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Martin J. Field
Cambridge University Press
Edition: 2, 7/19/2007
EAN 9780521852524, ISBN10: 0521852528

Hardcover, 344 pages, 25.5 x 18 x 2 cm
Language: English

Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.

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

Review of the first edition: '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