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QM/MM vs QM/MD

  1. Dec 9, 2007 #1
    Hi all,

    I have a general questions on which is the difference between these two methods QM/MM and QM/MD?
    Any hints appreciated - thanks in advance
    Best
     
  2. jcsd
  3. Dec 11, 2007 #2

    chemisttree

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    QM = quantum mechanical?
    MM = molecular mechanics?
    MD = molecular dynamics?

    Is this what you are talking about?
     
  4. Dec 11, 2007 #3
    Yes - that is my question.

    I would presume that in a QM/MM one would converge to structure when the QM part would converge due to some gradient tolerance but I am not quite sure about the QM/MD.

    Any advise appreciated - thanks
     
  5. Dec 11, 2007 #4

    chemisttree

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    Perhaps in the MD system, the structure is allowed to deform to an energy minimized trasition state (by MM) rather than to a ground state energy minimized structure. The path to that transition state will contain multiple energy minimized geometries. Those structures leading to the transition state could be calculated with MM resulting in the eventual geometry of the transition state. Perhaps the overall process using MM calculations for ground state, intermediate and transition state structures would collectively be referred to as molecular dynamics? A quote from "Computational Chemistry" by Errol Lewars:

     
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