• Login
    View Item 
    •   Home
    • Theses and Dissertations
    • Theses and Dissertations
    • View Item
    •   Home
    • Theses and Dissertations
    • Theses and Dissertations
    • View Item
    JavaScript is disabled for your browser. Some features of this site may not work without it.

    Browse

    All of TUScholarShareCommunitiesDateAuthorsTitlesSubjectsGenresThis CollectionDateAuthorsTitlesSubjectsGenres

    My Account

    LoginRegister

    Help

    AboutPeoplePoliciesHelp for DepositorsData DepositFAQs

    Statistics

    Most Popular ItemsStatistics by CountryMost Popular Authors

    ACCURATE LANGEVIN INTEGRATION METHODS FOR COARSE-GRAINED MOLECULAR DYNAMICS WITH LARGE TIME STEPS

    • CSV
    • RefMan
    • EndNote
    • BibTex
    • RefWorks
    Thumbnail
    Name:
    Finkelstein_temple_0225E_14162.pdf
    Size:
    13.45Mb
    Format:
    PDF
    Download
    Genre
    Thesis/Dissertation
    Date
    2020
    Author
    Finkelstein, Joshua
    Advisor
    Seibold, Benjamin
    Fiorin, Giacomo
    Committee member
    Queisser, Gillian
    Yilmaz, Atilla
    Department
    Mathematics
    Subject
    Mathematics
    Computational Chemistry
    Coarse-grained
    Langevin
    Large Time Steps
    Molecular Dynamics
    Polymer Melt
    Permanent link to this record
    http://hdl.handle.net/20.500.12613/293
    
    Metadata
    Show full item record
    DOI
    http://dx.doi.org/10.34944/dspace/277
    Abstract
    The Langevin equation is a stochastic differential equation frequently used in molecular dynamics for simulating systems with a constant temperature. Recent developments have given rise to wide uses of Langevin dynamics at different levels of spatial resolution, which necessitate time step and friction parameter choices outside of the range for which many existing temporal discretization methods were originally developed. We first study the GJ--F, BAOAB and BBK numerical algorithms, originally developed for atomistic simulations, on a coarse-grained polymer melt, paying close attention to the large time step regime. The results of this study then inspire our search for new algorithms and lead to a general class of velocity Verlet-based time-stepping schemes designed to perform well for all parameter regions, by ensuring that they faithfully reproduce statistical quantities for the case of a free particle and harmonic oscillator. This family of methods depends on the choice of a single free parameter function and we explore some of the methods defined for certain choices of this parameter on realistic coarse-grained and atomistic molecular systems relevant in material and bio-molecular science. In addition, we provide an equivalent splitting formulation of this one-parameter family which allows for enhanced insight into the hidden time scaling induced by the choice of the free parameter in the Hamiltonian and stochastic time scales.
    ADA compliance
    For Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.edu
    Collections
    Theses and Dissertations

    entitlement

     
    DSpace software (copyright © 2002 - 2023)  DuraSpace
    Temple University Libraries | 1900 N. 13th Street | Philadelphia, PA 19122
    (215) 204-8212 | scholarshare@temple.edu
    Open Repository is a service operated by 
    Atmire NV
     

    Export search results

    The export option will allow you to export the current search results of the entered query to a file. Different formats are available for download. To export the items, click on the button corresponding with the preferred download format.

    By default, clicking on the export buttons will result in a download of the allowed maximum amount of items.

    To select a subset of the search results, click "Selective Export" button and make a selection of the items you want to export. The amount of items that can be exported at once is similarly restricted as the full export.

    After making a selection, click one of the export format buttons. The amount of items that will be exported is indicated in the bubble next to export format.