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SimpleHbondsToAtom

This filter checks whether an atom (defined by residues through res_num/pdb_num and target_atom_name) has at least n_partners H-bonds, where each H-bond needs to have at most hb_e_cutoff energy. It assumes that there is a single target heavy atom, and H-bonds to polar hydrogens attached to this atom are counted towards H-bonds involving the target atom. This filter is a substitute for HBondsToAtom filter, which doesn't work well with ligands. Before phasing out HBondsToAtom filter its functionalities should be added to this filter.

<SimpleHbondsToAtomFilter name="(hbonds_filter &string)" n_partners="(&integer)" hb_e_cutoff="(-0.5 &float)"
			  target_atom_name="(&string)" res_num/pdb_num="(&string)" scorefxn="(&string)"/>
  • n_partners: how many hbonding partners are expected
  • target_atom_name: to which atom in the given residue are hydrogens bonds counted?
  • pdb_num/res_num: see RosettaScripts#rosettascripts-conventions_specifying-residues
  • hb_e_cutoff: hydrogen bond energy cutoff, -0.5 is a good default for relaxed/minimized structures.
  • scorefxn: Score function to use.

See Also