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e-Book Molecular Dynamics Simulation: Elementary Methods download

e-Book Molecular Dynamics Simulation: Elementary Methods download

by J. M. Haile

ISBN: 047118439X
ISBN13: 978-0471184393
Language: English
Publisher: Wiley-Interscience; 1 edition (March 14, 1997)
Pages: 512
Category: Engineering
Subategory: Building

ePub size: 1959 kb
Fb2 size: 1499 kb
DJVU size: 1297 kb
Rating: 4.9
Votes: 258
Other Formats: lrf txt mobi lit

Using molecular dynamics simulations to compute the motions of different molecules, scientists can . Written especially for the novice, this book shows how molecular dynamics simulations work and how to perform them.

Using molecular dynamics simulations to compute the motions of different molecules, scientists can discover why proteins fold together in a way that supports life, or how individual molecules combine to form new substances.

Haile's book is very suitable for beginners. Given that computational chemistry is a huge field, Haile has done a good job of keeping a sharp focus on one range of techniques and on a specific level of reader. It does not assume a strong background in statistical physics for the reader and explains everything carefully. The first chapter is useful to anyone doing computer simulations. The last chapter on dynamic properties explains in detail how to calculate time-correlation functions and transport properties. I read this book several years ago and then I started writing my own MD codes.

Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to. .J. M. HAILE is Professor of Chemical Engineering at Clemson University.

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.

oceedings{, title {Molecular Dynamics Simulation: Elementary Methods} .

oceedings{, title {Molecular Dynamics Simulation: Elementary Methods}, author {James Haile}, year {1992} }. James Haile. From the Publisher: Presented here is a ented treatment of molecular dynamics fundamentals as they relate to hard spheres and Lennard-Jones atoms. The focus is on & molecular dynamics works and how it is used to estimate properties.

Molecular Dynamics Simulation book.

Molecular Dynamics Simulation, Elementary Methods. The implementation of a multiple time-step method that produces factors of . to . decrease in the computer time needed for performing molecular dynamics simulations of fluid alkanes is reported. The simulation method has been used to obtain a pair distribution function for n-butane that is compared with recent x-ray diffraction data.

Molecular dynamics simulation: elementary methods.

Introduction to practice of molecular simulation : molecular dynamics, Monte Carlo, Brownian dynamics, Lattice Boltzmann, dissipative particle dynamics. Категория: M Mathematics, MN Numerical methods, MNs Simulations of physics. 7 Mb. Dynamics of Cell Division (Frontiers in Molecular Biology). Sharyn Endow, David Glover. Molecular dynamics simulation: elementary methods. Категория: Mathematics, Numerical methods, Simulations of physics. 5 Mb. The Art of Molecular Dynamics Simulation.

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.

The method combines the traditional Ewald method with a non-uniform fast Fourier transform library (NFFT), making it.Investigation of Chiral Molecular Micelles by NMR Spectroscopy and Molecular Dynamics Simulation

The method combines the traditional Ewald method with a non-uniform fast Fourier transform library (NFFT), making it highly efficient. It scales linearly with the number of particles as, while being both robust and accurate. It conserves both energy and the momentum to float point accuracy. Investigation of Chiral Molecular Micelles by NMR Spectroscopy and Molecular Dynamics Simulation. Kevin F. Morris, Eugene J. Billiot, Fereshteh H. Billiot, Kenny B. Lipkowitz, William M. Southerland, Yayin Fang. 24032 4 612 Downloads 7 977 Views Citations.

"Provides a lot of reading pleasure and many new insights."-Journal of Molecular Structure"This is the most entertaining, stimulating and useful book whichcan be thoroughly recommended to anyone with an interest incomputer simulation." -Contemporary Physics"A very useful introduction . . . more interesting to read than theoften dry equation-based texts." -Journal of the American ChemicalSocietyWritten especially for the novice, Molecular Dynamics Simulationdemonstrates how molecular dynamics simulations work and how toperform them, focusing on how to devise a model for specificmolecules and then how to simulate their movements using acomputer. This book provides a collection of methods that until nowhave been scattered through the literature of the last 25 years. Itreviews elements of sampling theory and discusses how modernnotions of chaos and nonlinear dynamics explain the workings ofmolecular dynamics.Stresses easy-to-use molecules* Provides sample calculations and figures* Includes four complete FORTRAN codes
Comments:
Roru
It provided the detailed information that I needed to write a successful simulation program. (Most other references that I have found regarding MD calculations assume a more knowledgeable or expert reader.

kinder
If you're just getting started in molecular dynamics, especially if it's not really where you wanted to be in the first place, this may be the book for you.

The pace is brisk. Readers unsure of their calculus or Newtonian physics may struggle. The brief first chapter addresses the basics: what are the questions, which ones can computation address, and with what result. Chapters two to five develop successively more refined models up through Lennard-Jones soft-sphere models. That puts the reader about half-way through the book, to the point where it becomes less about physics and more about real chemistry. The next two chapters deal with the basics of thermodynamics and a bit on evaluating stability of the computed results.

The last third of the book is mostly appendices. The first three are decidedly of interest to the chemistry beginner, but the next dozen or so could have been dropped with no harm to the book's main content. "A Random-Number Generator" and "Conventions for Naming Variables in Fortran" are redundant and irrelevant (respectively) in most contemporary computing environments. If someone needs computing advice at that level, they're probably not ready for the load this book presents.

What's good is very good, though. The introduction material is sensible and adequately rigorous, with many and varied references at the end of each chapter. My interest in computational chemistry is mostly in the computation, not in the chemistry. Given that computational chemistry is a huge field, Haile has done a good job of keeping a sharp focus on one range of techniques and on a specific level of reader.

//wiredweird

Doukasa
As it's name implies this book covers only elementary methods, and this makes it extremely useful for beginners. Particularly higher undergraduate and graduate students with no previous knowledge of computer simulation methods. It is very kind with the reader, being very explicit on many topics other books take for granted. The sections on hard sphere simulation are particularly long compared with other books on the subject. The code included is very well organized and helpful, every book should have it documented this way!. If you program in fortran it's very useful, but if you program in C I recommend Rapaport's book instead, altough it's a little more difficult. I particularly liked the introduction about simulation and some phylosophical aspects of it.

Malogamand
Este libro es el mejor que he econtrado para introducirte en el mundo de la simulacion de la dinamica molecular. Si bien hay muchos temas que no trata, como la simulacion en otros colectivos que no sean el colectivo microcanonico, la simulacion ab initio, etc, es sin duda el libro mas recomendado para los que comienzan sus andaduras en esta materia. Lo recomiendo sin duda a todo aquel que tenga curiosidad por el tema o se dedique profesionalmente a la simulacion de dinamica molecular, como texto de iniciacion. Posteriormente puede seguirse el estudio por textos como los de Frenkel y Smit o el de Allen y Tildesley, dos grandes textos para esta materia.

Azago
Haile's book is very suitable for beginners. It does not assume a strong background in statistical physics for the reader and explains everything carefully. The first chapter is useful to anyone doing computer simulations. The last chapter on dynamic properties explains in detail how to calculate time-correlation functions and transport properties. I read this book several years ago and then I started writing my own MD codes. Now after writing more than ten thousand lines of MD codes, I re-read it and still enjoyed a lot. The downside is that the book is somewhat outdated: it's written around 1990 and new progresses after 1990 are not included. However, after reading this book, the reader should be able to read the research papers directly.

To summarize, this is THE BOOK I will recommend to my students in the future.

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