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MC/SA phase tab

This tab displays Monte Carlo/Simulated Annealing model parameters and results. Each rigid body is described by a location (fractional x,y,z) and a quaternion description for the orientation (rotation angle & 3D vector) along with possible bond torsion angles on side chains. Each parameter has a defined range. The MC/SA controls on the General tab further limit the MC/SA run. Selection of a result shows a drawing of the structure with unit cell contents for visualization.

What can I do here?

  1. Modify the preferred orientation model (currently not operational)
  2. MC/SA Menu –
    • Add atom – add an isolated atom to the MC/SA model
    • Add rigid body – add a previously defined rigid body, which may have adjustable internal torsion angles.
    • Clear rigid bodies – removes rigid bodies from the MC/SA model
    • Clear results – clears table of MC/SA results from a previous set of MC/SA trials.