SIMONAPreprocessor
GMC Moves
D_GMC_Moves.png
Moves (A)
  • Dihedral rotations: Allows rotations of the protein dihedrals. You have to select which dihedrals are allowed to move in the box beside. For syntax explanation click here.
    Delta [°] defines the angle a dihedral rotates per step.
  • Rigid body translations: Delta [A] defines the translation distance per step.
  • Rigid body rotations: Delta [°] defines the angle the rigid body can rotate per step.
  • Subunit translations: Delta [A] defines the translation distance of the subunit per step.
  • Subunit rotations: Delta [°] defines the angle the rigid body of the subunit can rotate per step.
Expert settings (B)
  • Angle bends: Changes the angle between the bond of atoms (i, j) and the bond between the atoms (j, k). You can specify which angles are allowed to change in the box beside. For syntax explanation click here. In the other box put the change per step.
  • Bond stretching: Changes the distance $ d_{ij} $ between the Atoms i and j. You can specify which bonds are allowed to change in the box beside. For syntax explanation click here. In the other box put the change per step.
  • Conditional streered MC simulations: This option allows you to manipulate the molecules while simulating.
  • Forced steered MC simulations: This option allows you to manipulate the molecules while simulating.



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