A Practical Introduction to the Simulation of Molecular Systems
By:Martin J. Field
Published on 2007-07-19 by Cambridge University Press
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.
This Book was ranked at 23 by Google Books for keyword chemistry core.
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Book which was published by Cambridge University Press since 2007-07-19 have ISBNs, ISBN 13 Code is 9781139465816 and ISBN 10 Code is 1139465813
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