کتاب سیستم های شبیه سازی مولکولی

SIMULATION OF MOLECULAR SYSTEMS

Molecular simulation is a powerful tool in materials science, physics, biophysics,

chemistry, drug design and many other areas of research. 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 of the book 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 covers ways of investigating the conformational,

dynamical and thermodynamical properties of systems, discussing such techniques

as geometry-optimization, normal-mode analysis, and molecular dynamics and

Monte Carlo simulation.

Now employing Python, the second edition includes a wealth of examples and

program modules for each simulation technique. This allows readers to carry out

the calculations and to appreciate the inherent difficulties involved in each. This

is a valuable resource for researchers and graduate students wanting to know how

to perform atomic-scale molecular simulations.

Additional resources for this title, including the program library, technical

information and instructor-solutions, are available online at www.cambridge.org/9780521852524.

مشخصات فایل:
عنوان: سیستم های شبیه سازی مولکولی
مولفین: مارتین جی فیلد
تعداد صفحات: 353
زبان: انگلیسی