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Calculates delta_energy or RMSD of protein residues in a protein-ligand interface when the ligand is removed and the interface repacked.
Access delta_energy by using energy_threshold option.
Access RMSD by using rms_threshold and target_res options.
<RepackWithoutLigand name="(&string)" scorefxn="(&string, score12)" target_res="(&string)" target_cstids="(&string)" energy_threshold="(0.0 &float)" rms_threshold="(0.5 &float)"/>
Known issues:
Use command line flag -detect_design_interface
to speed up the filter. This filter is very slow without this flag.