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The Art of Molecular Dynamics Simulation

The Art of Molecular Dynamics Simulation
  • Author : D. C. Rapaport
  • Publsiher : Cambridge University Press
  • Release : 01 April 2004
  • ISBN : 9780521825689
  • Pages : 549 pages
  • Rating : 4/5 from 5 ratings
GET THIS BOOKThe Art of Molecular Dynamics Simulation

Summary:
First time paperback of successful physics monograph. Copyright © Libri GmbH. All rights reserved.




Molecular Dynamics Simulation

Molecular Dynamics Simulation
  • Author : J. M. Haile
  • Publisher : Wiley-Interscience
  • Release : 14 March 1997
GET THIS BOOKMolecular Dynamics Simulation

"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


Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs

Molecular Dynamics Simulation of Nanocomposites using BIOVIA Materials Studio, Lammps and Gromacs presents the three major software packages used for the molecular dynamics simulation of nanocomposites. The book explains, in detail, how to use each of these packages, also providing real-world examples that show when each should be used. The latter two of these are open-source codes which can be used for modeling at no cost. Several case studies how each software package is used to predict various properties of


Molecular Dynamics Simulation of Nanostructured Materials

Molecular Dynamics Simulation of Nanostructured Materials
  • Author : Snehanshu Pal,Bankim Chandra Ray
  • Publisher : CRC Press
  • Release : 28 April 2020
GET THIS BOOKMolecular Dynamics Simulation of Nanostructured Materials

Molecular dynamics simulation is a significant technique to gain insight into the mechanical behavior of nanostructured (NS) materials and associated underlying deformation mechanisms at the atomic scale. The purpose of this book is to detect and correlate critically current achievements and properly assess the state of the art in the mechanical behavior study of NS material in the perspective of the atomic scale simulation of the deformation process. More precisely, the book aims to provide representative examples of mechanical behavior


Introduction to Practice of Molecular Simulation

Introduction to Practice of Molecular Simulation
  • Author : Akira Satoh
  • Publisher : Elsevier
  • Release : 17 December 2010
GET THIS BOOKIntroduction to Practice of Molecular Simulation

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


Understanding Molecular Simulation

Understanding Molecular Simulation
  • Author : Daan Frenkel,Berend Smit
  • Publisher : Elsevier
  • Release : 19 October 2001
GET THIS BOOKUnderstanding Molecular Simulation

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


Numerical Simulation in Molecular Dynamics

Numerical Simulation in Molecular Dynamics
  • Author : Michael Griebel,Stephan Knapek,Gerhard Zumbusch
  • Publisher : Springer Science & Business Media
  • Release : 16 August 2007
GET THIS BOOKNumerical Simulation in Molecular Dynamics

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,


Molecular Dynamics Simulations of Disordered Materials

Molecular Dynamics Simulations of Disordered Materials
  • Author : Carlo Massobrio,Jincheng Du,Marco Bernasconi,Philip S. Salmon
  • Publisher : Springer
  • Release : 22 April 2015
GET THIS BOOKMolecular Dynamics Simulations of Disordered Materials

This book is a unique reference work in the area of atomic-scale simulation of glasses. For the first time, a highly selected panel of about 20 researchers provides, in a single book, their views, methodologies and applications on the use of molecular dynamics as a tool to describe glassy materials. The book covers a wide range of systems covering "traditional" network glasses, such as chalcogenides and oxides, as well as glasses for applications in the area of phase change materials. The


Molecular Dynamics

Molecular Dynamics
  • Author : Perla Balbuena,Jorge M. Seminario
  • Publisher : Elsevier
  • Release : 22 April 1999
GET THIS BOOKMolecular Dynamics

The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD). Features of this book: • Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD • Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers • Provides chemical reactions, interfaces, catalysis, surface phenomena and



Molecular Dynamics Simulations in Statistical Physics: Theory and Applications

Molecular Dynamics Simulations in Statistical Physics: Theory and Applications
  • Author : Hiqmet Kamberaj
  • Publisher : Springer Nature
  • Release : 20 March 2020
GET THIS BOOKMolecular Dynamics Simulations in Statistical Physics: Theory and Applications

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,


Molecular Simulations

Molecular Simulations
  • Author : Saman Alavi
  • Publisher : VCH
  • Release : 03 June 2020
GET THIS BOOKMolecular Simulations

Addressing the need of chemistry, biology and engineering students to understand and perform their own molecular simulations, the author introduces the fundamentals of molecular modeling for a broad, practice-oriented audience and presents versatile practical applications. The book presents a thorough overview of the underlying concepts.


Protein Simulations

Protein Simulations
  • Author : Valerie Daggett
  • Publisher : Elsevier
  • Release : 26 November 2003
GET THIS BOOKProtein Simulations

Protein Simulation focuses on predicting how protein will act in vivo. These studies use computer analysis, computer modeling, and statistical probability to predict protein function. * Force Fields * Ligand Binding * Protein Membrane Simulation * Enzyme Dynamics * Protein Folding and unfolding simulations


Industrial Applications of Molecular Simulations

Industrial Applications of Molecular Simulations
  • Author : Marc Meunier
  • Publisher : CRC Press
  • Release : 19 April 2016
GET THIS BOOKIndustrial Applications of Molecular Simulations

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 future, the question remains as to how these methods can be further integrated into the R&D value chain, bridging the gap from engineering to manufacturing.