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This mover adds a net charge constraint to a pose. This is a sequence constraint enforced by the netcharge score term. The composition constraint is set up using a .charge file, described in the documentation for the netcharge score term. Optionally, this mover may also attach a ResidueSelector to the net charge constraint, which serves to select the subset of residues for which the net charge will be constrained. For example, one could select just the binding pocket of a ligand-binding protein and require that it have a net negative charge.

Multiple net charge constraints can be added to the pose using multiple AddNetChargeConstarintMover instances. Each instance can take a different ResidueSelector and/or .charge file.

<AddNetChargeConstraintMover name="(&string)" filename="(&string)" selector="(&string)" />

Options include:

  • filename The .charge file used to set the desired net charge and the penalty function for deviating from this desired net charge. Required input.
  • selector A previously-defined ResidueSelector to select a sub-region of the pose, the net charege of which will be constrained. This input is optional. If no ResidueSelector is provided, the net charge of the whole pose is constrained.

Sequence constraints applied with this mover (or with the AddcompositionConstraintMover can be removed from the pose with the ClearConstraintsMover (which will also remove geometric constraints) or with the ClearCompositionConstraintsMover (which will remove all sequence constraints, but no geometric constraints).

As a final note, net charge constraints only affect scoring or packing if the netcharge score term has a non-zero weight in the scorefunction used for scoring or packing -- that is, if you use this mover, be sure to reweight netcharge to a non-zero weight.

See Also