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    Constant-temperature molecular-dynamics algorithms for mixed hard-core/continuous potentials

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    LairdB_JCP_2002(117)1001.pdf (123.2Kb)
    Issue Date
    2002-07-03
    Author
    Houndonougbo, Yao
    Laird, Brian Bostian
    Publisher
    American Institute of Physics
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
    Metadata
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    Abstract
    We present a set of second-order, time-reversible algorithms for the isothermal (NVT) molecular-dynamics (MD) simulation of systems with mixed hard-core/continuous potentials. The methods are generated by combining real-time Nosé thermostats with our previously developed Collision Verlet algorithm [Mol. Phys. 98, 309 (1999)] for constant energy MD simulation. In all we present five methods, one based on the Nosé–Hoover [Phys. Rev. A 31, 1695 (1985)] equations of motion and four based on the Nosé–Poincaré [J. Comput. Phys. 151, 114 (1999)] real-time formulation of Nosé dynamics. The methods are tested using a system of hard spheres with attractive tails and all correctly reproduce a canonical distribution of instantaneous temperature. The Nosé–Hoover based method and two of the Nosé–Poincaré methods are shown to have good energy conservation in long simulations.
    Description
    This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/117/3/10.1063/1.1485072.
    URI
    http://hdl.handle.net/1808/16140
    DOI
    https://doi.org/10.1063/1.1485072
    ISSN
    0021-9606
    Collections
    • Chemistry Scholarly Works [616]
    Citation
    Houndonougbo, Yao A.; Laird, Brian Bostian. (2002). "Constant-temperature molecular-dynamics algorithms for mixed hard-core/continuous potentials." The Journal of Chemical Physics, 117(3):1001. http://dx.doi.org/10.1063/1.1485072.

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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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