Molecular simulation is a robust device in fabrics technology, physics, chemistry and biomolecular fields. This up to date variation presents a realistic advent to quite a lot of innovations for the simulation of molecular platforms on the atomic point. the 1st half concentrates on tools for calculating the aptitude strength of a molecular procedure, with new chapters on quantum chemical, molecular mechanical and hybrid power ideas. the second one half describes equipment reading conformational, dynamical and thermodynamical houses of platforms, masking innovations together with geometry-optimization, normal-mode research, molecular dynamics, and Monte Carlo simulation. utilizing Python, the second one version comprises a number of examples and application modules for every simulation procedure, permitting the reader to accomplish the calculations and delight in the inherent problems interested by each one. this can be a necessary source for researchers and graduate scholars desirous to understand how to exploit atomic-scale molecular simulations. Supplementary fabric, together with this system library and technical info, to be had via www.cambridge.org/9780521852524.
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