Targeted MD

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  • #5032

    tarsis
    Participant

    <p>Hi,</p>
    <p>Does Genesis have a targeted MD module that would allow running Umbrella sampling just like one does using Amber?</p>
    <p>If yes, how?</p>
    <p>Thanks in advance,</p>
    <p> </p>
    <p>Tarsis</p>

  • #5033

    jwjung
    Moderator

    <p>In GENESIS, there are targeted MD and steered MD. In the case of targeted MD Lagrangian multiplier is used to constrain RMSD value while steered MD assigns constant force constant of restraint energy. To run targeted MD module that allows umbrella sampling, you might need to assign constant force constant of restraint energy. In that case, please run steered MD in GENESIS.</p>

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