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A practical introduction to the simulation of molecular systems /
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 calcu...
| Clasificación: | Libro Electrónico |
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| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Cambridge :
Cambridge University Press,
2007.
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| Edición: | 2nd ed. |
| Temas: | |
| Acceso en línea: | Texto completo |
| Sumario: | 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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| Notas: | Previous edition: 1999. |
| Descripción Física: | 1 online resource (xi, 339 pages) : illustrations |
| Bibliografía: | Includes bibliographical references and indexes. |
| ISBN: | 9780511350047 051135004X 9780511619076 0511619073 1107176352 9781107176355 1281086118 9781281086112 9786611086114 6611086110 0511350945 9780511350948 0511348215 9780511348211 0511568266 9780511568268 0511349181 9780511349188 |