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A Practical Introduction to the Simulation of Molecular Systems

A Practical Introduction to the Simulation of Molecular Systems

2nd Edition

$175.00

  • Date Published: August 2007
  • availability: In stock
  • format: Hardback
  • isbn: 9780521852524

$175.00
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  • 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.

    • Covers a wide range of techniques for the simulation of molecular systems at an atomic level
    • Includes examples and program modules in Python for each simulation technique allowing the reader to attempt the calculations themselves. The accompanying (online) pDynamo library is free and easy to use.
    • Supplementary material, including the program library, technical information, and solutions to exercises in the book are available through www.cambridge.org/9780521852524
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    Product details

    • Edition: 2nd Edition
    • Date Published: August 2007
    • format: Hardback
    • isbn: 9780521852524
    • length: 344 pages
    • dimensions: 255 x 180 x 20 mm
    • weight: 0.848kg
    • contains: 26 exercises
    • availability: In stock
  • Table of Contents

    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.

  • general resources

    View all resources
    Group Section Name Type Size Sort Order filter vars
    General ResourcesPrincipal website for the pDynamo programlinkn/aSort Order general resources general resources general resources general resources
    General ResourcesWebsite of the Institute of Structural Biology linklinkn/aSort Order general resources general resources general resources general resources

    These resources are provided free of charge by Cambridge University Press with permission of the author of the corresponding work, but are subject to copyright. You are permitted to view, print and download these resources for your own personal use only, provided any copyright lines on the resources are not removed or altered in any way. Any other use, including but not limited to distribution of the resources in modified form, or via electronic or other media, is strictly prohibited unless you have permission from the author of the corresponding work and provided you give appropriate acknowledgement of the source.

    If you are having problems accessing these resources please email cflack@cambridge.org

  • Author

    Martin J. Field, Laboratoire de Dynamique Moléculaire, Grenoble
    fm.author_biographical_note1

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