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A Practical Introduction to the Simulation of Molecular Systems by Martin J. Field is a book available to read on EtoBox.

What is A Practical Introduction to the Simulation of Molecular Systems about?

1 online resource (xi, 339 pages) : 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 Previo

Author

Martin J. Field

Publisher

Cambridge University Press (Virtual Publishing)

Published

2007

Language

EN

ISBN

9780511350047

Subjects

Science, Chemistry, Mathematics