SIMONAPreprocessor
FlexScreen Moves
D_FS_Moves.png
Ligand moves (A)
  • Dihedral rotations: Delta [°] defines the angle a dihedral rotates per step. The option Manual dihedrals allows you to select which dihedrals are allowed to move. For syntax explanation click here.
  • 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.
Receptor moves (B)
  • Dihedral rotations:
    • Manual: select the dihedral angles manually. For syntax explanation click here.
    • Mainchain dihedrals: Select all dihedrals of the backbone (mainchain) of your Receptor.
    • Sidechain dihedrals: Select all sidechain dihedrals of the receptor.
  • 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.
Flexible sidechain selection (C)
Instead of selecting single dihedrals you can use this option to select all dihedrals of certain amino acids. The syntax is

1 <number of the residue>.<amino acid (3-letter-code, upper case)>

Divide entries by starting a new line.



Go to next section Output, return to previous page Forcefields or return return to Details mainpage.