Molecular Dynamics Simulations In Statistical Physics
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Statistical Mechanics Theory And Molecular Simulation
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Author : Mark Tuckerman
language : en
Publisher: OUP Oxford
Release Date : 2010-02-11
Statistical Mechanics Theory And Molecular Simulation written by Mark Tuckerman and has been published by OUP Oxford this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-02-11 with Science categories.
Complex systems that bridge the traditional disciplines of physics, chemistry, biology, and materials science can be studied at an unprecedented level of detail using increasingly sophisticated theoretical methodology and high-speed computers. The aim of this book is to prepare burgeoning users and developers to become active participants in this exciting and rapidly advancing research area by uniting for the first time, in one monograph, the basic concepts of equilibrium and time-dependent statistical mechanics with the modern techniques used to solve the complex problems that arise in real-world applications. The book contains a detailed review of classical and quantum mechanics, in-depth discussions of the most commonly used ensembles simultaneously with modern computational techniques such as molecular dynamics and Monte Carlo, and important topics including free-energy calculations, linear-response theory, harmonic baths and the generalized Langevin equation, critical phenomena, and advanced conformational sampling methods. Burgeoning users and developers are thus provided firm grounding to become active participants in this exciting and rapidly advancing research area, while experienced practitioners will find the book to be a useful reference tool for the field.
Molecular Dynamics Simulations In Statistical Physics Theory And Applications
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Author : Hiqmet Kamberaj
language : en
Publisher: Springer Nature
Release Date : 2020-03-20
Molecular Dynamics Simulations In Statistical Physics Theory And Applications written by Hiqmet Kamberaj and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-03-20 with Science categories.
This book presents computer simulations using molecular dynamics techniques in statistical physics, with a focus on macromolecular systems. The numerical methods are introduced in the form of computer algorithms and can be implemented in computers using any desired computer programming language, such as Fortran 90, C/C++, and others. The book also explains how some of these numerical methods and their algorithms can be implemented in the existing computer programming software of macromolecular systems, such as the CHARMM program. In addition, it examines a number of advanced concepts of computer simulation techniques used in statistical physics as well as biological and physical systems. Discussing the molecular dynamics approach in detail to enhance readers understanding of the use of this method in statistical physics problems, it also describes the equations of motion in various statistical ensembles to mimic real-world experimental conditions. Intended for graduate students and research scientists working in the field of theoretical and computational biophysics, physics and chemistry, the book can also be used by postgraduate students of other disciplines, such as applied mathematics, computer sciences, and bioinformatics. Further, offering insights into fundamental theory, it as a valuable resource for expert practitioners and programmers and those new to the field.
Molecular Dynamics Simulations In Statistical Physics
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Author : Hiqmet Kamberaj
language : en
Publisher:
Release Date : 2020
Molecular Dynamics Simulations In Statistical Physics written by Hiqmet Kamberaj and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020 with Statistical physics categories.
This book presents computer simulations using molecular dynamics techniques in statistical physics, with a focus on macromolecular systems. The numerical methods are introduced in the form of computer algorithms and can be implemented in computers using any desired computer programming language, such as Fortran 90, C/C++, and others. The book also explains how some of these numerical methods and their algorithms can be implemented in the existing computer programming software of macromolecular systems, such as the CHARMM program. In addition, it examines a number of advanced concepts of computer simulation techniques used in statistical physics as well as biological and physical systems. Discussing the molecular dynamics approach in detail to enhance readers understanding of the use of this method in statistical physics problems, it also describes the equations of motion in various statistical ensembles to mimic real-world experimental conditions. Intended for graduate students and research scientists working in the field of theoretical and computational biophysics, physics and chemistry, the book can also be used by postgraduate students of other disciplines, such as applied mathematics, computer sciences, and bioinformatics. Further, offering insights into fundamental theory, it as a valuable resource for expert practitioners and programmers and those new to the field. .
Understanding Molecular Simulation
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Author : Daan Frenkel
language : en
Publisher: Elsevier
Release Date : 2001-10-19
Understanding Molecular Simulation written by Daan Frenkel and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2001-10-19 with Science categories.
Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: - Transition path sampling and diffusive barrier crossing to simulaterare events - Dissipative particle dynamic as a course-grained simulation technique - Novel schemes to compute the long-ranged forces - Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations - Multiple-time step algorithms as an alternative for constraints - Defects in solids - The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules - Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Molecular Dynamics Simulation
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Author : J. M. Haile
language : en
Publisher: Wiley-Interscience
Release Date : 1992-06-05
Molecular Dynamics Simulation written by J. M. Haile and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 1992-06-05 with Technology & Engineering categories.
"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
The Art Of Molecular Dynamics Simulation
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Author : D. C. Rapaport
language : en
Publisher: Cambridge University Press
Release Date : 2004-04
The Art Of Molecular Dynamics Simulation written by D. C. Rapaport and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2004-04 with Science categories.
First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.
A Guide To Monte Carlo Simulations In Statistical Physics
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Author : David Landau
language : en
Publisher: Cambridge University Press
Release Date : 2021-07-29
A Guide To Monte Carlo Simulations In Statistical Physics written by David Landau and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-07-29 with Mathematics categories.
Unique coverage of Monte Carlo methods for both continuum and lattice systems, explaining particularly analysis of phase transitions.
A Guide To Monte Carlo Simulations In Statistical Physics
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Author : David P. Landau
language : en
Publisher: Cambridge University Press
Release Date : 2005-09
A Guide To Monte Carlo Simulations In Statistical Physics written by David P. Landau and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-09 with Computers categories.
This updated edition deals with the Monte Carlo simulation of complex physical systems encountered in condensed-matter physics, statistical mechanics, and related fields. It contains many applications, examples, and exercises to help the reader. It is an excellent guide for graduate students and researchers who use computer simulations in their research.
Understanding Molecular Simulation
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Author : Daan Frenkel
language : en
Publisher: Elsevier
Release Date : 2023-07-13
Understanding Molecular Simulation written by Daan Frenkel and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-07-13 with Science categories.
Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text. Since the second edition's publication, the simulation world has expanded significantly: existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed. - Fully updated guide to both the current state and latest developments in the field of molecular simulation, including added and expanded information on such topics as molecular dynamics and statistical assessment of simulation results - Gives a rounded overview by showing fundamental background information in practice via new examples in a range of key fields - Provides online access to new data, algorithms and tutorial slides to support and encourage practice and learning
An Introduction To Applied Statistical Thermodynamics
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Author : Stanley I. Sandler
language : en
Publisher: John Wiley & Sons
Release Date : 2010-11-16
An Introduction To Applied Statistical Thermodynamics written by Stanley I. Sandler and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-11-16 with Science categories.
With the present emphasis on nano and bio technologies, molecular level descriptions and understandings offered by statistical mechanics are of increasing interest and importance. This text emphasizes how statistical thermodynamics is and can be used by chemical engineers and physical chemists. The text shows readers the path from molecular level approximations to the applied, macroscopic thermodynamic models engineers use, and introduces them to molecular-level computer simulation. Readers of this book will develop an appreciation for the beauty and utility of statistical mechanics.