The Art of Molecular Dynamics Simulation - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook The Art of Molecular Dynamics Simulation write by D. C. Rapaport. This book was released on 2004-04. The Art of Molecular Dynamics Simulation available in PDF, EPUB and Kindle. First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.
The Art of Molecular Dynamics Simulation
The Art of Molecular Dynamics Simulation - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook The Art of Molecular Dynamics Simulation write by D. C. Rapaport. This book was released on 2004-04-01. The Art of Molecular Dynamics Simulation available in PDF, EPUB and Kindle. The extremely powerful technique of molecular dynamics simulation involves solving the classical many-body problem in contexts relevant to the study of matter at the atomistic level. Since there is no alternative approach capable of handling this extremely broad range of problems at the required level of detail, molecular dynamics methods have proved themselves indispensable in both pure and applied research. This book, first published in 2004, is a blend of tutorial and recipe collection, providing both an introduction to the subject for beginners and a reference manual for the more experienced practitioner. It is organized as a series of case studies that take the reader through each of the steps from formulating the problem, developing the necessary software, and then using the programs to make actual measurements. The second edition of the book includes a substantial amount of new material as well as completely rewritten software.
Molecular Simulations
Molecular Simulations - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Molecular Simulations write by Saman Alavi. This book was released on 2020-06-29. Molecular Simulations available in PDF, EPUB and Kindle. Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.
Molecular Dynamics Simulation of Nanostructured Materials
Molecular Dynamics Simulation of Nanostructured Materials - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Molecular Dynamics Simulation of Nanostructured Materials write by Snehanshu Pal. This book was released on 2020-04-28. Molecular Dynamics Simulation of Nanostructured Materials available in PDF, EPUB and Kindle. Molecular dynamics simulation is a significant technique to gain insight into the mechanical behavior of nanostructured (NS) materials and associated underlying deformation mechanisms at the atomic scale. The purpose of this book is to detect and correlate critically current achievements and properly assess the state of the art in the mechanical behavior study of NS material in the perspective of the atomic scale simulation of the deformation process. More precisely, the book aims to provide representative examples of mechanical behavior studies carried out using molecular dynamics simulations, which provide contributory research findings toward progress in the field of NS material technology.
Molecular Dynamics Simulations
Molecular Dynamics Simulations - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Molecular Dynamics Simulations write by Maria Emilova Velinova. This book was released on 2017-11. Molecular Dynamics Simulations available in PDF, EPUB and Kindle. Molecular dynamics method is a numerical statistical mechanics technique for integration of the equations of motion for a many-particle system. The particle-particle interactions and the energy are quantified using the potentials and parameter sets of molecular-mechanics force fields. The resulting trajectories can then be used to evaluate various time-dependent structural, transport and thermodynamic properties of the system.In this book, Molecular Dynamics Simulations, it is presented the state-of-the-art in the field, from both a methodological and application perspective. The book begins with a brief introduction of the molecular dynamics simulations formalism. Important definitions and terminology, used later in the book, have been explained. For example, terms as integrators, SHAKE (or LINCS) algorithm, periodical boundary conditions, cutoff, ensemble and many others are considered in the introduction.Molecular dynamics simulations are suitable for describing of systems with extensive number of degrees of freedom such as the biologically relevant targets. The next parts contain collection of articles, which illustrate the computer experiments using molecular dynamics simulations in the studies of synthetic and biological macromolecules. The topics covered of this book include: molecular dynamics simulations of biological membranes, proteins, polymers, peptides, and nanotubes.
