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DockWithHotspotMover

Does centroid docking with long range hotspot constraints and interchain_cen energy function.

<DockWithHotspotMover name="&string" hotspot_score_weight="(10 &Real)" centroidscore_filter="(0 &Real)" hotspotcst_filter="40 &Real">
     <HotspotFiles explosion="(0 &integer)" stub_energy_threshold="(1.0 &Real)"  max_cb_dist="(3.0 &Real)" cb_force="(0.5 &Real)">
        <HotspotFile file_name="(hotspot1 &string)" cb_force="1.0 &Real"/>
        <HotspotFile file_name="(hotspot2 &string)" cb_force="1.0 &Real"/>
     </HotspotFiles>
</DockWithHotspotMover>
  • hotspot_score_weight is the weighting of hotspot constraints
  • centroidscore_filter is evaluated when interface is mutated to Alanine and pose is converted to centroid. Only docking decoys passing this threshold will be retained.
  • hotspotcst_filter is a penalty term from a summation of all stub libraries. Only docking decoys passing this threshold will be retained. Default is 40 for each stub library.
  • file_name is the name of stub library. Put on multiple lines if you have several stub libraries.
  • cb_force is the weighting factor in matching CB distance. Default to 1.0. Set to 0.0 when you are interested in matching backbone (Ca, C and N) only. Useful in using backbone hydrogen bond in hotspot library

See Also