• Title of article

    Comment on `Checking the influence of numerically induced chaos in the computational study of intramolecular dynamics using trajectory equivalenceʹ

  • Author/Authors

    Probert، نويسنده , , M.I.J، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2002
  • Pages
    3
  • From page
    529
  • To page
    531
  • Abstract
    The interpretation of a recent molecular dynamics study of equivalent trajectories is questioned. It is shown by a simple counter-example that the observed sudden damping of modes can be explained by a simple dephasing effect due to round-off error, rather than numerical chaos due to coupling terms in the Hamiltonian. The effect can be eliminated by a simple change to the averaging procedure.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2002
  • Journal title
    Chemical Physics Letters
  • Record number

    1780002