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?
- Modify the preferred orientation model (currently not operational)
- 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.