scripting_documentation/RosettaScripts/xsd/constraint_generator_MetalContactsConstraintGenerator_type

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Autogenerated Tag Syntax Documentation:

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Generates distance, angle, and dihedral constraints for the specified metal atom in the selected ligand residue

References and author information for the MetalContactsConstraintGenerator constraint generator:

MetalContactsConstraintGenerator ConstraintGenerator's author(s): Sharon Guffy, University of North Carolina at Chapel Hill guffy@email.unc.edu

<MetalContactsConstraintGenerator name="(&string;)" ligand_selector="(&string;)"
        contact_selector="(&string;)" dist_cutoff_multiplier="(1.0 &real;)"
        ligand_atom_name="(&string;)" ligand_resnum="(&positive_integer;)"
        contact_resnums="(&refpose_enabled_residue_number_cslist;)"
        base_atom_name="(&string;)" base_base_atom_name="(&string;)"
        ideal_distance="(&real;)" ideal_angle_about_contact="(&real_cslist;)"
        ideal_dihedral_about_contact="(&real_cslist;)"
        ideal_angle_about_metal="(&real_cslist;)"
        ideal_dihedral_about_metal="(&real_cslist;)"
        ideal_dihedral_3="(&real_cslist;)"
        score_against_internal_contacts="(false &bool;)"
        constrain_to_closest="(true &bool;)" />

• ligand_selector: Residue selector specifying which metal-containing ligand to constrain. The name of a previously declared residue selector or a logical expression of AND, NOT (!), OR, parentheses, and the names of previously declared residue selectors. Any capitalization of AND, NOT, and OR is accepted. An exclamation mark can be used instead of NOT. Boolean operators have their traditional priorities: NOT then AND then OR. For example, if selectors s1, s2, and s3 have been declared, you could write: 's1 or s2 and not s3' which would select a particular residue if that residue were selected by s1 or if it were selected by s2 but not by s3.
• contact_selector: Residue selector restricting which residues should be considered as potential ligand contacts. The name of a previously declared residue selector or a logical expression of AND, NOT (!), OR, parentheses, and the names of previously declared residue selectors. Any capitalization of AND, NOT, and OR is accepted. An exclamation mark can be used instead of NOT. Boolean operators have their traditional priorities: NOT then AND then OR. For example, if selectors s1, s2, and s3 have been declared, you could write: 's1 or s2 and not s3' which would select a particular residue if that residue were selected by s1 or if it were selected by s2 but not by s3.
• dist_cutoff_multiplier: Multiply van der Waals radii of metal and contact atom by this value during contact detection.
• ligand_atom_name: (REQUIRED) Name of ligand metal atom you want to constrain.
• ligand_resnum: Residue number for ligand to be constrained
• contact_resnums: Residue numbers for residues that could be considered as contacts. If neither this option nor a residue selector is specified, then all residues are considered.
• base_atom_name: Name of atom to use as base of contact atoms for angles/dihedrals. Defaults to residue's base atom for contact atom.
• base_base_atom_name: Name of atom to use as base of base of contact atoms for angles/dihedrals. Defaults to residue's base atom.
• ideal_distance: Ideal distance between constrained metal and contact atom. Defaults to current distance.
• ideal_angle_about_contact: Comma-separated list of possible optimal angles, base-contact-metal. Defaults to current angle.
• ideal_dihedral_about_contact: Comma-separated list of possible optimal dihedrals, base_base-base-contact-metal. Defaults to current dihedral.
• ideal_angle_about_metal: Comma-separated list of possible optimal angles, contact-metal-other_contact. Defaults to current angle.
• ideal_dihedral_about_metal: Comma-separated list of possible optimal dihedrals, base-contact-metal-other_contact. Defaults to current dihedral.
• ideal_dihedral_3: Comma-separated list of possible optimal dihedrals, contact-metal-other_contact-other_base. Defaults to current dihedral.
• score_against_internal_contacts: Should we score angles and dihedrals vs other atoms in the ligand?
• constrain_to_closest: When multiple ideal values are provided for an angle/dihedral, constrain to the one that is closest to the current value

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