Other available formats:
Looking for an examination copy?
This title is not currently available for examination. However, if you are interested in the title for your course we can consider offering an examination copy. To register your interest please contact email@example.com providing details of the course you are teaching.
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.Read more
- 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
Reviews & endorsements
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 SupplementSee more reviews
Review of the first edition: ' … 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
Review of the first edition: '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 Müller-Plathe, Angewandte Chemie
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
Not yet reviewed
Be the first to review
Review was not posted due to profanity×
- 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
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
Find resources associated with this titleYour search for '' returned .
Type Name Unlocked * Format Size
This title is supported by one or more locked resources. Access to locked resources is granted exclusively by Cambridge University Press to instructors whose faculty status has been verified. To gain access to locked resources, instructors should sign in to or register for a Cambridge user account.
Please use locked resources responsibly and exercise your professional discretion when choosing how you share these materials with your students. Other instructors may wish to use locked resources for assessment purposes and their usefulness is undermined when the source files (for example, solution manuals or test banks) are shared online or via social networks.
Supplementary resources are subject to copyright. Instructors are permitted to view, print or download these resources for use in their teaching, but may not change them or use them for commercial gain.
If you are having problems accessing these resources please contact firstname.lastname@example.org.
Sorry, this resource is locked
Please register or sign in to request access. If you are having problems accessing these resources please email email@example.comRegister Sign in
You are now leaving the Cambridge University Press website. Your eBook purchase and download will be completed by our partner www.ebooks.com. Please see the permission section of the www.ebooks.com catalogue page for details of the print & copy limits on our eBooks.Continue ×
Are you sure you want to delete your account?
This cannot be undone.
Thank you for your feedback which will help us improve our service.
If you requested a response, we will make sure to get back to you shortly.×