Cambridge University Press; 2 edition, 2007, 339 pagesMolecular 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.Preliminaries Chemical models and representations Coordinates and coordinate manipulations Quantum chemical models Molecular mechanics Hybrid potentials Finding stationary points and reaction paths on potential energy surfaces Normal mode analysis Molecular dynamics simulations I More on non-bonding interactions Molecular dynamics simulations II Monte Carlo simulations
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Cambridge University Press, Cambridge, New York, 2007, 624 pp. - ISBN-13 978-0-521-83527-5.
The simulation of physical systems requires a simplified, hierarchical approach, which models each level from the atomistic to the macroscopic scale. From quantum mechanics to fluid dynamics, this book systematically treats the broad scope of computer modeling and simulations, describing...
Jones & Bartlett Publishers, Inc., 2011, 872 pages
Multiphysics Modeling Using COMSOL rapidly introduces the senior level undergraduate, graduate or professional scientist or engineer to the art and science of computerized modeling for physical systems and devices. It offers a step-by-step modeling methodology through examples that are linked to the Fundamental Laws of Physics...
Elsevier Inc., 2011, 322 pages
This book presents the most important and main concepts of the molecular and microsimulation techniques. It enables readers to improve their skills for developing simulation programs by providing physical problems and sample simulation programs for them to use.
Provides tools to develop skills in developing simulations programs