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InteractionEnergyMetric

Author: Jared Adolf-Bryfogle (jadolfbr@gmail.com)

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Author: Jared Adolf-Bryfogle (jadolfbr@gmail.com) A metric for measuring the short and long range interaction energy between residues using two sets of residue selectors. Will use the current energies of the pose, unless force_rescore option is set.

<InteractionEnergyMetric name="(&string;)" custom_type="(&string;)"
        scoretypes_only="(&string;)" scoretypes_skip="(&string;)"
        include_rama_prepro_and_proclose="(false &bool;)"
        force_rescore="(false &bool;)" residue_selector="(&string;)"
        residue_selector2="(&string;)" scorefxn="(&string;)" />
  • custom_type: Allows multiple configured SimpleMetrics of a single type to be called in a single RunSimpleMetrics and SimpleMetricFeatures. The custom_type name will be added to the data tag in the scorefile or features database.
  • scoretypes_only: Include only this list of ScoreTypes
  • scoretypes_skip: Always skip these score types
  • include_rama_prepro_and_proclose: Include rama_prepro energy term AND pro_close? (Which are two-body backbone score terms)
  • force_rescore: Should we rescore the pose, even if it has an energies object? This will force a pose copy and rescore and will not be as efficent as having a scored pose
  • residue_selector: Selector specifying first set of residues.
  • residue_selector2: Selector specifying second set of residues. Default is TrueResidueSelector
  • scorefxn: Name of score function to use

See Also