A Practical Introduction to the Simulation of Molecular Systems
Publisher: Cambridge University Press
Language: English
ISBN: 0521852528
Paperback: 344 pages
Data: Aug 2007
Format: PDF
Size:1817 KB
Description: 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
.
کد:
http://rapidshare.com/files/137713564/0521852528.rar
