The Art of Molecular Dynamics Simulation PDF Download
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Author: D. C. Rapaport
Publisher: Cambridge University Press
ISBN: 9780521825689
Category : Science
Languages : en
Pages : 568
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Book Description
First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.
Author: D. C. Rapaport
Publisher: Cambridge University Press
ISBN: 9780521825689
Category : Science
Languages : en
Pages : 568
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Book Description
First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.
Author: Axel T. Brünger
Publisher: Yale University Press
ISBN: 9780300054026
Category : Science
Languages : en
Pages : 404
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Book Description
X-PLOR is a highly sophisticated computer program that provides an interface between theoretical foundations and experimental data in structural biology, with specific emphasis on X-ray crystallography and nuclear magnetic resonance spectroscopy in solution of large biological macro-molecules. This manual to X-PLOR Version 3.1 presents the theoretical background, syntax, and function of the program and also provides a comprehensive list of references and sample input files with comments. It is intended primarily for researchers and students in the fields of computational chemistry, structural biology, and computational molecular biology.
Author: J. M. Haile
Publisher: Wiley-Interscience
ISBN: 9780471184393
Category : Technology & Engineering
Languages : en
Pages : 0
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Book Description
"Provides a lot of reading pleasure and many new insights." -Journal of Molecular Structure "This is the most entertaining, stimulating and useful book which can be thoroughly recommended to anyone with an interest in computer simulation." -Contemporary Physics "A very useful introduction . . . more interesting to read than the often dry equation-based texts." -Journal of the American Chemical Society Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to perform them, focusing on how to devise a model for specific molecules and then how to simulate their movements using a computer. This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics. Stresses easy-to-use molecules * Provides sample calculations and figures * Includes four complete FORTRAN codes
Author: Kun Zhou
Publisher: Academic Press
ISBN: 0128166169
Category : Technology & Engineering
Languages : en
Pages : 375
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Book Description
Molecular Dynamic Simulation: Fundamentals and Applications explains the basic principles of MD simulation and explores its recent developments and roles in advanced modeling approaches. The implementation of MD simulation and its application to various aspects of materials science and engineering including mechanical, thermal, mass transportation, and physical/chemical reaction problems are illustrated. Innovative modeling techniques that apply MD to explore the mechanics of typical nanomaterials and nanostructures and to characterize crystalline, amorphous, and liquid systems are also presented. The rich research experience of the authors in MD simulation will ensure that the readers are provided with both an in-depth understanding of MD simulation and clear technical guidance. - Provides a comprehensive overview of the underlying theories of molecular dynamics (MD) simulation - Presents application-based examples pertaining to a broad range of mechanical, thermal, and mass transport problems - Explores innovative modeling techniques for simulating typical nanomaterials and nanostructures and for characterizing crystalline, amorphous, and liquid systems
Author: Sumit Sharma
Publisher: Elsevier
ISBN: 0128169559
Category : Technology & Engineering
Languages : en
Pages : 368
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Book Description
Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of nanocomposites, including metal-matrix, polymer-matrix and ceramic-matrix based nanocomposites. Properties explored include mechanical, thermal, optical and electrical properties. This is the first book that explores methodologies for using Materials Studio, Lammps and Gromacs in the same place. It will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. - Gives a detailed explanation of basic commands and modules of Materials Studio, Lammps and Gromacs - Shows how Materials Studio, Lammps and Gromacs predict mechanical, thermal, electrical and optical properties of nanocomposites - Uses case studies to show which software should be used to solve a variety of nanoscale modeling problems
Author: Robyn Taylor
Publisher: Springer Science & Business Media
ISBN: 3642135439
Category : Art
Languages : en
Pages : 301
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Book Description
The LNCS series reports state-of-the-art results in computer science research, development, and education, at a high level and in both printed and electronic form. Enjoying tight cooperation with the R&D community, with numerous individuals, as well as with prestigious organizations and societies, LNCS has grown into the most comprehensive computer science research forum available. The scope of LNCS, including its subseries LNAI and LNBI, spans the whole range of computer science and information technology including interdisciplinary topics in a variety of application fields. In parallel to the printed book, each new volume is published electronically in LNCS Online.
Author: Snehanshu Pal
Publisher: CRC Press
ISBN: 0429670966
Category : Mathematics
Languages : en
Pages : 314
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Book Description
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.
Author: Abhinav Bhatele
Publisher: Springer
ISBN: 3030178722
Category : Computers
Languages : en
Pages : 292
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Book Description
This book contains the revised selected papers of 4 workshops held in conjunction with the International Conference on High Performance Computing, Networking, Storage and Analysis (SC) in November 2017 in Denver, CO, USA, and in November 2018 in Dallas, TX, USA: the 6th and 7th International Workshop on Extreme-Scale Programming Tools, ESPT 2017 and ESPT 2018, and the 4th and 5th International Workshop on Visual Performance Analysis, VPA 2017 and VPA 2018. The 11 full papers of ESPT 2017 and ESPT 2018 and the 6 full papers of VPA 2017 and VPA 2018 were carefully reviewed and selected for inclusion in this book. The papers discuss the requirements for exascale-enabled tools as well as new approaches of applying visualization and visual analytic techniques to large-scale applications. Topics of interest include: programming tools; methodologies for performance engineering; tool technologies for extreme-scale challenges (e.g., scalability, resilience, power); tool support for accelerated architectures and large-scale multi-cores; tool infrastructures and environments; evolving/future application requirements for programming tools and technologies; application developer experiences with programming and performance tools; scalable displays of performance data; case studies demonstrating the use of performance visualization in practice; data models to enable scalable visualization; graph representation of unstructured performance data; presentation of high-dimensional data; visual correlations between multiple data sources; human-computer interfaces for exploring performance data; and multi-scale representations of performance data for visual exploration.
Author: Hans-Dieter Höltje
Publisher: John Wiley & Sons
ISBN: 3527614761
Category : Science
Languages : de
Pages : 206
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Book Description
Written by experienced experts in molecular modeling, this books describes the basics to the extent that is necessary if one wants to be able to reliably judge the results from molecular modeling calculations. Its main objective is the description of the various pitfalls to be avoided. Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. A textbook for beginners as well as an invaluable reference for all those dealing with molecular modeling in their daily work!
Author: Jason Sharpe
Publisher: Morgan Kaufmann
ISBN: 008087925X
Category : Science
Languages : en
Pages : 651
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Book Description
In Silico introduces Maya programming into one of the most fascinating application areas of 3D graphics: biological visualization. In five building-block tutorials, this book prepares animators to work with visualization problems in cell biology. The book assumes no deep knowledge of cell biology or 3D graphics programming. An accompanying DVD-ROM includes code derived from the tutorials, the working Maya computer files, and sample animated movies. - Teaches artists and scientists to create realistic digital images of humans and nature with the popular CG program, Maya - This self-contained study guide includes background, foundations, and practice - Step-by-step example programs and end-result demonstrations help readers develop their own portfolios - Gorgeous four-color screen shots throughout
