• Title of article

    On the Elber–Karplus reaction path-following method and related procedures

  • Author/Authors

    Stachَ، نويسنده , , L.L. and Dِmِtِr، نويسنده , , Gy. and Bلn، نويسنده , , M.I.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 1999
  • Pages
    7
  • From page
    328
  • To page
    334
  • Abstract
    It is shown through a mathematical proof and by using simple test examples that the fundamental principles of the method of Elber and Karplus (EK) for determining reaction paths are incorrect. Therefore the method, including its improved versions, and the results obtained with the algorithms based on the stategy of EK, even when they are in concordance with experimental data, should be accepted with reservations.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    1999
  • Journal title
    Chemical Physics Letters
  • Record number

    1779452