Molecular Dynamics Simulations In Statistical Physics Theory And Applications
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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.
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.
Statistical Mechanics Theory And Molecular Simulation
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Author : Mark E. Tuckerman
language : en
Publisher: Oxford University Press
Release Date : 2023-08-02
Statistical Mechanics Theory And Molecular Simulation written by Mark E. Tuckerman and has been published by Oxford University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-08-02 with Science categories.
Scientists are increasingly finding themselves engaged in research problems that cross the traditional disciplinary lines of physics, chemistry, biology, materials science, and engineering. Because of its broad scope, statistical mechanics is an essential tool for students and more experienced researchers planning to become active in such an interdisciplinary research environment. Powerful computational methods that are based in statistical mechanics allow complex systems to be studied at an unprecedented level of detail. This book synthesizes the underlying theory of statistical mechanics with the computational techniques and algorithms used to solve real-world problems and provides readers with a solid foundation in topics that reflect the modern landscape of statistical mechanics. Topics covered include detailed reviews of classical and quantum mechanics, in-depth discussions of the equilibrium ensembles and the use of molecular dynamics and Monte Carlo to sample classical and quantum ensemble distributions, Feynman path integrals, classical and quantum linear-response theory, nonequilibrium molecular dynamics, the Langevin and generalized Langevin equations, critical phenomena, techniques for free energy calculations, machine learning models, and the use of these models in statistical mechanics applications. The book is structured such that the theoretical underpinnings of each topic are covered side by side with computational methods used for practical implementation of the theoretical concepts.
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 : 2013-11-21
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 2013-11-21 with Science categories.
Dealing with all aspects of Monte Carlo simulation of complex physical systems encountered in condensed-matter physics and statistical mechanics, this book provides an introduction to computer simulations in physics. This edition now contains material describing powerful new algorithms that have appeared since the previous edition was published, and highlights recent technical advances and key applications that these algorithms now make possible. Updates also include several new sections and a chapter on the use of Monte Carlo simulations of biological molecules. Throughout the book there are many applications, examples, recipes, case studies, and exercises to help the reader understand the material. It is ideal for graduate students and researchers, both in academia and industry, who want to learn techniques that have become a third tool of physical science, complementing experiment and analytical theory.
Applications Of The Monte Carlo Method In Statistical Physics
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Author : Kurt Binder
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-06-29
Applications Of The Monte Carlo Method In Statistical Physics written by Kurt Binder and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-06-29 with Science categories.
Deals with the computer simulation of complex physical sys- tems encounteredin condensed-matter physics and statistical mechanics as well as in related fields such as metallurgy, polymer research, lattice gauge theory and quantummechanics.
Computer Meets Theoretical Physics
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Author : Giovanni Battimelli
language : en
Publisher: Springer Nature
Release Date : 2020-06-17
Computer Meets Theoretical Physics written by Giovanni Battimelli and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-06-17 with Science categories.
This book provides a vivid account of the early history of molecular simulation, a new frontier for our understanding of matter that was opened when the demands of theoretical physicists were met by the availability of the modern computers. Since their inception, electronic computers have enormously increased their performance, thus making possible the unprecedented technological revolution that characterizes our present times. This obvious technological advancement has brought with it a silent scientific revolution in the practice of theoretical physics. In particular, in the physics of matter it has opened up a direct route from the microscopic physical laws to observable phenomena. One can now study the time evolution of systems composed of millions of molecules, and simulate the behaviour of macroscopic materials and actually predict their properties. Molecular simulation has provided a new theoretical and conceptual tool that physicists could only dream of when the foundations of statistical mechanics were laid. Molecular simulation has undergone impressive development, both in the size of the scientific community involved and in the range and scope of its applications. It has become the ubiquitous workhorse for investigating the nature of complex condensed matter systems in physics, chemistry, materials and the life sciences. Yet these developments remain largely unknown outside the inner circles of practitioners, and they have so far never been described for a wider public. The main objective of this book is therefore to offer a reasonably comprehensive reconstruction of the early history of molecular simulation addressed to an audience of both scientists and interested non-scientists, describing the scientific and personal trajectories of the main protagonists and discussing the deep conceptual innovations that their work produced.
Nonequilibrium Molecular Dynamics
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Author : Billy D. Todd
language : en
Publisher: Cambridge University Press
Release Date : 2017-03-10
Nonequilibrium Molecular Dynamics written by Billy D. Todd 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 2017-03-10 with Science categories.
This coherent collection of theory, algorithms, and illustrative results presents the field of nonequilibrium molecular dynamics in detail.
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 : 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.
Foundations Of Molecular Modeling And Simulation
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Author : Edward J. Maginn
language : en
Publisher: Springer Nature
Release Date : 2021-03-25
Foundations Of Molecular Modeling And Simulation written by Edward J. Maginn and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-03-25 with Science categories.
This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.