A practical introduction to the simulation of molecular systems / Martin J. Field.

Format:

Book

Author/Creator:

Field, Martin (Martin J.), author.

Language:

English

Subjects (All):

Molecules--Models--Computer simulation.

Molecules.

Physical Description:

1 online resource (xi, 339 pages) : digital, PDF file(s).

Edition:

Second edition.

Place of Publication:

Cambridge : Cambridge University Press, 2007.

Language Note:

English

Summary:

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.

Contents:

Chemical models and representations

Coordinates and coordinate manipulations

Quantum chemical models

Molecular mechanics

Hybrid potentials

Finding stationary points and reactions paths on potential energy surfaces

Normal mode analysis

Molecular dynamics simulations I

More on non-bonding interactions

Molecular dynamics simulations II

Monte Carlo simulations

Appendix 1 : the pDynamo library

Appendix 2 : mathematical appendix

Appendix 3 : solvent boxes and solvated molecules.

Notes:

Title from publisher's bibliographic system (viewed on 05 Oct 2015).

Includes bibliographical references (p. 307-325) and indexes.

ISBN:

1-107-17635-2

1-281-08611-8

9786611086114

0-511-35004-X

0-511-35094-5

0-511-34821-5

0-511-56826-6

0-511-61907-3

0-511-34918-1

OCLC:

191760192