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SetupHotspotConstraints (formerly hashing_constraints)

Autogenerated Tag Syntax Documentation:

XRW TO DO

<SetupHotspotConstraints name="(&string;)"
        redesign_chain="(2 &non_negative_integer;)" resfile="(NONE &string;)"
        cb_force="(0.5 &real;)" worst_allowed_stub_bonus="(0 &real;)"
        apply_stub_self_energies="(0 &bool;)"
        apply_stub_bump_cutoff="(10 &real;)"
        backbone_stub_constraint_weight="(1.0 &real;)"
        stubscorefxn="(backbone_stub_constraint &string;)"
        pick_best_energy_constraint="(1 &bool;)" colonyE="(0 &bool;)"
        stubfile="(stubs.pdb &string;)" />
  • redesign_chain: The chain on which to redesign, numbered sequentially from 1
  • resfile: Resfile applied
  • cb_force: Force applied to CB atoms in hotspot constraints
  • worst_allowed_stub_bonus: XRW TO DO
  • apply_stub_self_energies: XRW TO DO
  • apply_stub_bump_cutoff: XRW TO DO
  • backbone_stub_constraint_weight: Weight on the backbone_stub_constraint scoring term
  • stubscorefxn: Scoring term through which the backbone stub constraints are exerted
  • pick_best_energy_constraint: XRW TO DO
  • colonyE: XRW TO DO
  • stubfile: File containing hotspot stubs
  • stubfile: a pdb file containing the hot-spot residues
  • redesign_chain: which is the host_chain for design. Anything other than chain 2 has not been tested.
  • cb_force: the Hooke's law spring constant to use in setting up the harmonic restraints on the Cb atoms.
  • worst_allowed_stub_bonus: triage stubs that have energies higher than this cutoff.
  • apply_stub_self_energies: evaluate the stub's energy in the context of the pose.
  • pick_best_energy_constraint: when more than one restraint is applied to a particular residue, only sum the one that makes the highest contribution.
  • backbone_stub_constraint_weight: the weight on the score-term in evaluating the constraint. Notice that this weight can be overridden in the individual scorefxns.

See Also