An Introduction To Molecular Dynamics
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An Introduction To Molecular Dynamics
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Author : Mark S. Kemp
language : en
Publisher:
Release Date : 2019
An Introduction To Molecular Dynamics written by Mark S. Kemp and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2019 with Molecular dynamics categories.
"In the opening chapter of An Introduction to Molecular Dynamics, the method of statistical geometry, based on the construction of a Voronoi polyhedral, is applied to the pattern recognition of atomic environments and to the investigation of the local order in molecular dynamics-simulated materials. Next, the authors discuss the methodology of bimolecular simulations and their advancements, as well as their applications in the field of nanoparticle-biomolecular interactions. The theory of molecular dynamics simulation and some of the recent molecular dynamics methods such as steered molecular dynamics, umbrella sampling, and coarse-grained simulation are also discussed. The use of auxiliary programs in the cases of modified cyclodextrins is discussed. Additionally, results from molecular dynamics studies on cases of inclusion compounds of molecules of different sizes and shapes encapsulated in the same host cyclodextrin have been examined and compared. In closing, the authors discuss the methodology of molecular dynamics simulation with a non-constant force field. In the context of molecular simulations, the term "force field" refers to a set of equations and parameters for the calculation of forces acting on the particles of the system and its potential energy"--
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.
Introduction To Practice Of Molecular Simulation
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Author : Akira Satoh
language : en
Publisher: Elsevier
Release Date : 2010-12-17
Introduction To Practice Of Molecular Simulation written by Akira Satoh and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-12-17 with Technology & Engineering categories.
This book presents the most important and main concepts of the molecular and microsimulation techniques. It enables readers to improve their skills in developing simulation programs by providing physical problems and sample simulation programs for them to use. Provides tools to develop skills in developing simulations programs Includes sample simulation programs for the reader to use Appendix explains Fortran and C languages in simple terms to allow the non-expert to use them
A Practical Introduction To The Simulation Of Molecular Systems
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Author : Martin J. Field
language : en
Publisher: Cambridge University Press
Release Date : 2007-07-19
A Practical Introduction To The Simulation Of Molecular Systems written by Martin J. Field 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 2007-07-19 with Science categories.
Molecular simulation is a powerful tool in materials science, physics, chemistry and biomolecular fields. This updated edition provides a pragmatic introduction to a wide range of techniques for the simulation of molecular systems at the atomic level. The first part concentrates on methods for calculating the potential energy of a molecular system, with new chapters on quantum chemical, molecular mechanical and hybrid potential techniques. The second part describes methods examining conformational, dynamical and thermodynamical properties of systems, covering techniques including geometry-optimization, normal-mode analysis, molecular dynamics, and Monte Carlo simulation. Using Python, the second edition includes numerous examples and program modules for each simulation technique, allowing the reader to perform the calculations and appreciate the inherent difficulties involved in each. This is a valuable resource for researchers and graduate students wanting to know how to use atomic-scale molecular simulations. Supplementary material, including the program library and technical information, available through www.cambridge.org/9780521852524.
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.
Introduction To Molecular Dynamics And Chemical Kinetics
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Author : Gert Due Billing
language : en
Publisher: Wiley-Interscience
Release Date : 1996-02-02
Introduction To Molecular Dynamics And Chemical Kinetics written by Gert Due Billing and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 1996-02-02 with Science categories.
The first text to cover both molecular reaction dynamics and chemical kinetics and their respective theories in a single source. After introductory material, the monograph goes on to cover interaction potentials; relative motion and the collisional approach for chemical reaction in the gas phase; partition functions; transition state theory; unimolecualr reactions; molecular reactions calculations; non-adiabatic transitions; surface kinetics; chemical reactions in solution; energetic changes in solvating a molecule; transition state theory in solution; models for diffusion; Kramers' theory of viscosity of solvent in chemical reactions; and electronic transfer reactions in solution. Also includes problems and solved exercises.
Introduction To Molecular Microsimulation For Colloidal Dispersions
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Author : A. Satoh
language : en
Publisher: Elsevier
Release Date : 2003-06-20
Introduction To Molecular Microsimulation For Colloidal Dispersions written by A. Satoh and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2003-06-20 with Science categories.
Introduction to Molecular-Microsimulation for Colloidal Dispersions provides an introduction to molecular-microsimulation methods for colloidal dispersions and is suitable for both self-study and reference. It provides the reader with a systematic understanding of the theoretical background to simulation methods, together with a wide range of practical skills for developing computational programs. Exercises are included at the end of each chapter to further assist the understanding of the subjects addressed. Provides the reader with the theoretical background to molecular-microsimulation methods Suitable for both self-study and reference Aids the reader in developing programs to meet their own requirements
Introduction To Molecular Dynamics And Chemical Kinetics Advanced Molecular Dynamics And Chemical Kinetics 2 Volume Set
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Author : Gert Due Billing
language : en
Publisher: Wiley-Interscience
Release Date : 1997-04-11
Introduction To Molecular Dynamics And Chemical Kinetics Advanced Molecular Dynamics And Chemical Kinetics 2 Volume Set written by Gert Due Billing and has been published by Wiley-Interscience this book supported file pdf, txt, epub, kindle and other format this book has been release on 1997-04-11 with Science categories.
A two-semester text for advanced undergraduate chemistry The Introduction to Molecular Dynamics and Chemical Kinetics + Advanced Molecular Dynamics and Chemical Kinetics: 2 Volume Set provides complete guidance throughout a two-semester course. Beginning with molecular reaction dynamics and chemical kinetics, each book breaks complex theory into easily-comprehended concepts. Solved exercises provide clear examples for calculations, bonding, predictions, and other physical phenomenon, while challenging problem sets allow students to gauge their levels of understanding and revisit difficult topics along the way.
An Introduction To Molecular Dynamics Simulation Of Polymer Composites
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Author : Sumit Sharma
language : en
Publisher: Nova Science Publishers
Release Date : 2020-03-03
An Introduction To Molecular Dynamics Simulation Of Polymer Composites written by Sumit Sharma and has been published by Nova Science Publishers this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-03-03 with Molecular dynamics categories.
"This book will be beneficial for students, researchers and scientists working in the field of molecular dynamics simulation. In this book, Materials Studio software developed by Accelrys, a software company headquartered in the United States, has been used for performing the simulations and analysis. The source codes written in the book can be used by any one for modeling. The book starts with an introduction to molecular dynamics. Then various molecular dynamics methods will be discussed in detail. As the book progresses, various case studies related to modeling of composites at nano level will be discussed. The properties predicted are mechanical, thermal, optical and electrical. The concept of perl scripting has also been discussed in detail. Lastly the applications of molecular dynamics in various fields of engineering and technology will be discussed. The nanocomposite materials discussed in this book include polymer-matrix composites. The reinforcements used are carbon nanotubes, graphene, nanoparticles and nanofibers"--
A Practical Introduction To The Simulation Of Molecular Systems
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Author : Martin J. Field
language : en
Publisher: Cambridge University Press
Release Date : 1999-08-05
A Practical Introduction To The Simulation Of Molecular Systems written by Martin J. Field 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 1999-08-05 with Science categories.
Advanced text on computer modelling in chemistry and physics.