Classical Approach to Constrained and Unconstrained Molecular Dynamics PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Classical Approach to Constrained and Unconstrained Molecular Dynamics PDF full book. Access full book title Classical Approach to Constrained and Unconstrained Molecular Dynamics by Ajith Gunaratne. Download full books in PDF and EPUB format.
Author: Ajith Gunaratne
Publisher: Xlibris Corporation
ISBN: 1984535862
Category : Science
Languages : en
Pages : 278
Get Book Here
Book Description
In this book, we propose a penalty-function method for constrained molecular dynamics simulation by defining a quadratic penalty function for the constraints. The simulation with such a method can be done by using a conventional, unconstrained solver only with the penalty parameter increased in an appropriate manner as the simulation proceeds. More specifically, we scale the constraints with their force constants when forming the penalty terms.
Author: Ajith Gunaratne
Publisher: Xlibris Corporation
ISBN: 1984535862
Category : Science
Languages : en
Pages : 278
Get Book Here
Book Description
In this book, we propose a penalty-function method for constrained molecular dynamics simulation by defining a quadratic penalty function for the constraints. The simulation with such a method can be done by using a conventional, unconstrained solver only with the penalty parameter increased in an appropriate manner as the simulation proceeds. More specifically, we scale the constraints with their force constants when forming the penalty terms.
Author: Christophe Chipot
Publisher: Springer Science & Business Media
ISBN: 3540384480
Category : Science
Languages : en
Pages : 528
Get Book Here
Book Description
This volume offers a coherent account of the concepts that underlie different approaches devised for the determination of free energies. It provides insight into the theoretical and computational foundations of the subject and presents relevant applications from molecular-level modeling and simulations of chemical and biological systems. The book is aimed at a broad readership of graduate students and researchers.
Author: Daan Frenkel
Publisher: Elsevier
ISBN: 0323913180
Category : Science
Languages : en
Pages : 868
Get Book Here
Book Description
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
Author: Arun Shukla
Publisher: World Scientific
ISBN: 9814477737
Category : Technology & Engineering
Languages : en
Pages : 374
Get Book Here
Book Description
Covering a wide variety of topics in dynamic fracture mechanics, this volume presents state-of-the-art experimental techniques and theoretical analysis on dynamic fracture in standard and exotic materials. Written by world renowned researchers, this valuable compendium contains eleven chapters on crack initiation, crack propagation, crack arrest, crack-stress wave interactions, and experimental, analytical and numerical methods in dynamic fracture mechanics.
Author:
Publisher:
ISBN:
Category : Mathematics
Languages : en
Pages : 1852
Get Book Here
Book Description
Author: Joshua Daniel Gezelter
Publisher:
ISBN:
Category :
Languages : en
Pages : 296
Get Book Here
Book Description
Author: Daan Frenkel
Publisher: Elsevier
ISBN: 0080519989
Category : Science
Languages : en
Pages : 661
Get Book Here
Book Description
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: Franca Manghi
Publisher: World Scientific
ISBN: 9814499854
Category :
Languages : en
Pages : 282
Get Book Here
Book Description
The aim of the book is to describe some of the recent advances, through computer simulation in a broad sense, in the understanding of the complex processes occurring in solids and liquids.The rapid growth of computer power, including the new parallel processors, has stimulated a ferment of new theoretical and computational ideas, which have been developed in particular by the authors in a pluriennal research project supported by Consiglio Nazionale delle Ricerche (CNR) for the development of novel software for large scale computations.The book will cover advances in ab initio (Car-Parrinello) molecular dynamics, quantum monte carlo simulations, self-consistent density functional computation of electronic states, classical molecular dynamics simulation of thermodynamic processes, chemical reactions and transport properties.Besides the description of the results of these techniques in leading edge applications, the book will address specific aspects of the algorithms and software which have been developed by the authors in order to implement in an efficient way the new theoretical advances in these computationally intensive problems.These aspects which are generally not discussed in any detail in the literature, can be of great help for newcomers in the field.
Author: Aleš Iglič︎
Publisher: Academic Press
ISBN: 0323915000
Category : Science
Languages : en
Pages : 218
Get Book Here
Book Description
Advances in Biomembranes and Lipid Self-Assembly, Volume 34, formerly titled Advances in Planar Lipid Bilayers and Liposomes, provides a global platform for the study of cell membranes, lipid model membranes and lipid self-assemblies, from the micro- to the nanoscale. As planar lipid bilayers are widely studied due to their ubiquity in nature, this book presents research on their application in the formulation of biomimetic model membranes, and in the design of artificial dispersion of liposomes. Chapters cover Physical properties of SOPC lipid membranes containing cholesterol by molecular dynamics simulation, Exciting membrane fluctuations - more than thermal stimulation, Fluctuations shaping bio-membrane adhesion, and more. - Surveys recent theoretical and experimental results on lipid micro- and nanostructures - Presents potential use applications, such as clinically relevant diagnostic and therapeutic procedures, biotechnology, pharmaceutical engineering and food products - Includes both original research and comprehensive reviews written by world-leading experts and young researchers - Provides a global platform for a broad community of experimental and theoretical researchers studying cell membranes, lipid model membranes, and lipid self-assemblies, from the micro- to the nanoscale
Author: Hiqmet Kamberaj
Publisher: Springer Nature
ISBN: 3030357023
Category : Science
Languages : en
Pages : 470
Get Book Here
Book Description
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.
