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Generates constraints to attempt to enforce a distance between residues. Constraints are generated by default for all pairs of residues (r1, r2), where r1 is a residue selected by residue_selector1 and r2 is a residue selected by residue_selector2. The atoms to be constrained can be user-specified via xml.
The functions to be used for these constraints are user-configurable. By default, harmonic functions are used. See the constraint documentation for more information about functions.
It is possible for each residue selector to select multiple residues. If this occurs, Ambiguous constraints will be generated for each (r1, r2) pair, where r1 is selected by residue_selector1 and r2 is selected by residue_selector2. The result is that only the constraints from the best-scoring residue pair will be used.
If you want to constrain multiple distances simulataneously, you should use a seperate DistanceConstraintGenerator for each.
To have effect, the atom_pair_constraint scoreterm must be turned on in the scorefunction.
<DistanceConstraintGenerator name=(&string) residue_selector1=(&string TrueSelector) residue_selector2=(&string TrueSelector) atom_name1=(&string "") atom_name2=(&string "") function=(&string "HARMONIC 11.0 1.0") />
This example creates constraints to enforce a distance of 8.0 with flat-bottom harmonic function, with flat-bottom width of 1.0 ((8-0.5)-(8+0.5)) and a standard deviation of 1.0 angstroms. Constraints will be generated for all residues in "H1" to the C-terminus (residue 99). Only the best-scoring constraint will be included in the scores.
<SCOREFXNS> <ScoreFunction name="sfxn_beta" weights="beta_nov16_cst"> <Reweight scoretype="atom_pair_constraint" weight="1.0" /> </ScoreFunction> </SCOREFXNS> <RESIDUE_SELECTORS> <Index name="H1" resnums="2-20" /> <Index name="cterm" resnums="99" /> </RESIDUE_SELECTORS> <MOVERS> <AddConstraints name="add_csts" > <DistanceConstraintGenerator name="gen_my_csts" residue_selector1="H1" residue_selector2="cterm" function="FLAT_HARMONIC 8.0 1.0 0.5" /> </AddConstraints> <RemoveConstraints name="rm_csts" constraint_generators="gen_my_csts" /> </MOVERS> <PROTOCOLS> <Add mover="add_csts" /> <!-- do things with constraints --> <Add mover="rm_csts" /> </PROTOCOLS>