Molecular simulation is a robust device in fabrics technological know-how, physics, chemistry and biomolecular fields. This up-to-date version presents a realistic creation to a variety 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 method, with new chapters on quantum chemical, molecular mechanical and hybrid strength options. the second one half describes tools studying conformational, dynamical and thermodynamical homes of platforms, protecting strategies together with geometry-optimization, normal-mode research, molecular dynamics, and Monte Carlo simulation. utilizing Python, the second one version contains a variety of examples and application modules for every simulation strategy, permitting the reader to accomplish the calculations and get pleasure from the inherent problems concerned about each one. it is a worthwhile source for researchers and graduate scholars eager 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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