How Does Friction Coefficient Affect the Conformational Sampling Efficiency of Parallel Cascade Selection Molecular Dynamics?

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Author(s)

Abstract

<p>Parallel cascade selection molecular dynamics (PaCS-MD) is a conformational sampling method for generating transition paths from a given reactant to a product. PaCS-MD repeats a cycle of short-time MD simulations from initial structures relevant to the conformational transitions. To efficiently perform PaCS-MD, it might be essential to set reasonable parameters in the applications. As a parameter, the friction coefficient is changed to address how the computational efficiency is affected by the surrounding friction.</p>

Journal

  • Chemistry Letters

    Chemistry Letters 47(9), 1119-1122, 2018

    The Chemical Society of Japan

Codes

  • NII Article ID (NAID)
    130007472092
  • Text Lang
    ENG
  • ISSN
    0366-7022
  • Data Source
    J-STAGE 
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