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.
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Book Description
Editorial Reviews
Review
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
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
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
Book Description
Updated edition introducing a wide range of techniques for the simulation of molecular systems at the atomic level. Contains numerous examples and program modules in Python. For researchers and graduate students interested in using atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.
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4.0 out of 5 stars
pretty coo.,
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This review is from: A Practical Introduction to the Simulation of Molecular Systems (Hardcover)
This book is aa-ight. It is more about how to use their library for molecular simulation than it is about writing your own from scratch. But it has a few good insights. Overall, it's a good one for the collection of molecular simulation books if that's your thing. :)
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Inside This Book
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Key Phrases - Statistically Improbable Phrases (SIPs):
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straight truncation, statistical perturbation theory, umbrella potential, coordinate deviation, dihedral energy, normal mode vectors, dihedral terms, solvent box, condensed phase systems, molecular orbital coefficients, cutoff distance, empirical energy functions, hybrid potentials, link atoms, molecular dynamics trajectory, principal axis transformation, normal mode analysis, molecular representations, calculating free energies, molecular dynamics trajectories, potential energy surface, simulation box, trajectory object, bonding terms, instantaneous temperature Key Phrases - Capitalized Phrases (CAPs): (learn more)
Monte Carlo, Constructor Construct, Frequency Types New!
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straight truncation, statistical perturbation theory, umbrella potential, coordinate deviation, dihedral energy, normal mode vectors, dihedral terms, solvent box, condensed phase systems, molecular orbital coefficients, cutoff distance, empirical energy functions, hybrid potentials, link atoms, molecular dynamics trajectory, principal axis transformation, normal mode analysis, molecular representations, calculating free energies, molecular dynamics trajectories, potential energy surface, simulation box, trajectory object, bonding terms, instantaneous temperature Key Phrases - Capitalized Phrases (CAPs): (learn more)
Monte Carlo, Constructor Construct, Frequency Types New!
Books on Related Topics | Concordance | Text Stats Browse Sample Pages:
Front Cover | Table of Contents | First Pages | Index | Surprise Me!
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