Everand Logo

Welcome to Everand!

  • Discover millions of ebooks, audiobooks, and so much more with a free trial

    Only $11.99/month after trial. Cancel anytime.

    Unavailable
    Understanding Molecular Simulation: From Algorithms to Applications
    Unavailable
    Understanding Molecular Simulation: From Algorithms to Applications
    Unavailable
    Understanding Molecular Simulation: From Algorithms to Applications
    Ebook560 pages11 hours

    Understanding Molecular Simulation: From Algorithms to Applications

    By Daan Frenkel and Berend Smit

    4.5/5

    ()

    Currently unavailable

    Currently unavailable

    About this ebook

    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.

    LanguageEnglish
    PublisherAcademic Press
    Release dateOct 19, 2001
    ISBN9780080519982
    Unavailable
    Understanding Molecular Simulation: From Algorithms to Applications
    Author

    Daan Frenkel

    Daan Frenkel is based at the FOM Institute for Atomic and Molecular Physics and at the Department of Chemistry, University of Amsterdam. His research has three central themes: prediction of phase behavior of complex liquids, modeling the (hydro) dynamics of colloids and microporous structures, and predicting the rate of activated processes. He was awarded the prestigious Spinoza Prize from the Dutch Research Council in 2000.

    Related to Understanding Molecular Simulation

    Related ebooks

    Physics For You

    View More
    View More

    Related podcast episodes

    Related articles

    • Article

      Specifications

      May 28, 2021

      Model .......................................................................................................... Edgeout Sleeps ..................................................................................................................... 2-4

      1 min read

    • Article

      Specifications

      May 27, 2022

      Manufacturer .............................................................................................................................................................. Conqueror Model .............................................................

      1 min read

    • Article

      Clever CAD Coding For Clients And Cigars

      Apr 2, 2024

      Credit: http://openscad.org Tam Hanna’s minimal creative capability makes him ideally suited to teaching all kinds of workarounds for problems that require the use of creativity. Catch up by ordering back issues on page 58! The experiments performed

      7 min read

    • Article

      Buyer’s Guide

      Mar 11, 2024

      1. Oneida Super Cell Dust Collector...............................................................#188598, $2,899.00 2. MagFitt 4" Magnetic Hose Connector..................................................................#189115, $19.99 3. MagFitt 4"

      2 min read

    • Article

      Soft and Smooth

      Apr 20, 2017

      Soft and Smooth
      5 min read

    • Article

      Watch guide

      Oct 11, 2022

      Watch guide
      2 min read

    • Article

      Buyer's Guide

      May 8, 2023

      1. DeWalt 20V Max XR Brushless Cordless Biscuit Joiner (Tool Only).....................................dewalt.com, #DCW682B, $279.00 1. Whiteside Dovetail Router Bit, 14°, 3⁄8" D, 3⁄8" CL, 1⁄4" SH................#24D45, $24.99 2. Whiteside Carbide Pi

      1 min read

    • Article

      What Is Cfd

      Jun 21, 2022

      What Is Cfd
      3 min read

    • Article

      Specifications

      Mar 25, 2022

      Model ...........................................................................................................Land Cruiser 79 70th Anniversary Engine ................................................................................................

      1 min read

    • Article

      Getting Over The Line

      Jan 28, 2021

      Getting Over The Line
      3 min read

    • Article

      Sig BDX System Specifics

      Aug 13, 2019

      Relinquishing control is something that’s never easy, and that’s exactly what you must do with Sig’s BDX System—to a certain extent. From Kentucky holdover, drop-compensating reticles, dialing turrets and now, to digital elevation-compensation techno

      3 min read

    • Article

      Double Double Vision

      Dec 2, 2020

      Double Double Vision
      6 min read

    • Article

      Buyer's Guide

      Nov 6, 2023

      1. Jet 12" Planer/Jointer JPJ-12BHH – 3hp, 1ph, 230V......................#184282, $5,599.99 1. Leopardwood, 3⁄4 x 4 x 48"..............................................................................................#161557, $63.99 1. Plug and Tenon

      2 min read

    • Article

      1968 Pontiac Beaumont Sport Deluxe

      Mar 27, 2022

      1968 Pontiac Beaumont Sport Deluxe
      1 min read

    • Article

      Best Of Both

      Jul 22, 2020

      Best Of Both
      3 min read

    • Article

      Business applications For Quantum computing

      May 1, 2022

      COMPUTERS DO ARITHMETIC. Underlying every amazing application of computers today is math, calculated using binary digits or ‘bits.’ The original computers of the early 1950s could perform about 465 multiplications per second — much faster than the ‘h

      11 min read

    • Article

      Kinematics 101

      May 1, 2020

      Kinematics 101
      8 min read

    • Article

      The Rotating Reticle

      Oct 29, 2019

      The Rotating Reticle
      6 min read

    Reviews for Understanding Molecular Simulation

    4.5/5

    3 ratings1 review

    What did you think?

    Tap to rate

    Review must be at least 10 words

    • 5/5
      Probably the best book on Molecular computer simulations. Gives the how to and the physical reasoning behind it. If you are a grad student or researcher trying to get into this stuff, this is a great book to start with.