Molecular Simulations PDF Download
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| Author | : Saman Alavi |
| Publisher | : John Wiley & Sons |
| Total Pages | : 342 |
| Release | : 2020-06-29 |
| Genre | : Technology & Engineering |
| ISBN | : 3527341056 |
Download Molecular Simulations Book in PDF, ePub and Kindle
Provides hands-on knowledge enabling students of and researchers in chemistry, biology, and engineering to perform molecular simulations This book introduces the fundamentals of molecular simulations for a broad, practice-oriented audience and presents a thorough overview of the underlying concepts. It covers classical mechanics for many-molecule systems as well as force-field models in classical molecular dynamics; introduces probability concepts and statistical mechanics; and analyzes numerous simulation methods, techniques, and applications. Molecular Simulations: Fundamentals and Practice starts by covering Newton's equations, which form the basis of classical mechanics, then continues on to force-field methods for modelling potential energy surfaces. It gives an account of probability concepts before subsequently introducing readers to statistical and quantum mechanics. In addition to Monte-Carlo methods, which are based on random sampling, the core of the book covers molecular dynamics simulations in detail and shows how to derive critical physical parameters. It finishes by presenting advanced techniques, and gives invaluable advice on how to set up simulations for a diverse range of applications. -Addresses the current need of students of and researchers in chemistry, biology, and engineering to understand and perform their own molecular simulations -Covers the nitty-gritty ? from Newton's equations and classical mechanics over force-field methods, potential energy surfaces, and probability concepts to statistical and quantum mechanics -Introduces physical, chemical, and mathematical background knowledge in direct relation with simulation practice -Highlights deterministic approaches and random sampling (eg: molecular dynamics versus Monte-Carlo methods) -Contains advanced techniques and practical advice for setting up different simulations to prepare readers entering this exciting field Molecular Simulations: Fundamentals and Practice is an excellent book benefitting chemist, biologists, engineers as well as materials scientists and those involved in biotechnology.
| Author | : Daan Frenkel |
| Publisher | : Elsevier |
| Total Pages | : 664 |
| Release | : 2001-10-19 |
| Genre | : Science |
| ISBN | : 9780080519982 |
Download Understanding Molecular Simulation Book in PDF, ePub and Kindle
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.
| Author | : Martin J. Field |
| Publisher | : Cambridge University Press |
| Total Pages | : 294 |
| Release | : 2007-07-19 |
| Genre | : Science |
| ISBN | : 1139465813 |
Download A Practical Introduction to the Simulation of Molecular Systems Book in PDF, ePub and Kindle
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.
| Author | : Michael Griebel |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 472 |
| Release | : 2007-08-16 |
| Genre | : Science |
| ISBN | : 3540680950 |
Download Numerical Simulation in Molecular Dynamics Book in PDF, ePub and Kindle
This book details the necessary numerical methods, the theoretical background and foundations and the techniques involved in creating computer particle models, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text offers step-by-step explanations of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn how to write programs capable of running successful experiments for molecular dynamics.
| Author | : Giovanni Ciccotti |
| Publisher | : MDPI |
| Total Pages | : 627 |
| Release | : 2018-10-08 |
| Genre | : Electronic book |
| ISBN | : 3906980650 |
Download Molecular Dynamics Simulation Book in PDF, ePub and Kindle
Printed Edition of the Special Issue Published in Entropy
| Author | : D. C. Rapaport |
| Publisher | : Cambridge University Press |
| Total Pages | : 568 |
| Release | : 2004-04 |
| Genre | : Science |
| ISBN | : 9780521825689 |
Download The Art of Molecular Dynamics Simulation Book in PDF, ePub and Kindle
First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.
| Author | : Tamar Schlick |
| Publisher | : Springer Science & Business Media |
| Total Pages | : 669 |
| Release | : 2013-04-18 |
| Genre | : Science |
| ISBN | : 0387224645 |
Download Molecular Modeling and Simulation Book in PDF, ePub and Kindle
Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text
| Author | : Mark Tuckerman |
| Publisher | : OUP Oxford |
| Total Pages | : 719 |
| Release | : 2010-02-11 |
| Genre | : Science |
| ISBN | : 0191523461 |
Download Statistical Mechanics: Theory and Molecular Simulation Book in PDF, ePub and Kindle
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.
| Author | : Marc Meunier |
| Publisher | : CRC Press |
| Total Pages | : 413 |
| Release | : 2016-04-19 |
| Genre | : Science |
| ISBN | : 1439861021 |
Download Industrial Applications of Molecular Simulations Book in PDF, ePub and Kindle
The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the futu
| Author | : Hiqmet Kamberaj |
| Publisher | : Springer Nature |
| Total Pages | : 463 |
| Release | : 2020-03-20 |
| Genre | : Science |
| ISBN | : 3030357023 |
Download Molecular Dynamics Simulations in Statistical Physics: Theory and Applications Book in PDF, ePub and Kindle
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.
