AddOrRemoveMatchCsts

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AddOrRemoveMatchCsts

Add or remove enzyme-design style pairwise (residue-residue) geometric constraints to/from the pose. A cstfile specifies these geometric constraints, which can be supplied in the flags file (-enzdes:cstfile) or in the mover tag (see below).

The "-run:preserve_header" option should be supplied on the command line to allow the parser to read constraint specifications in the pdb's REMARK lines. (The "-enzdes:parser_read_cloud_pdb" also needs to be specified for the parser to read the matcher's CloudPDB default output format.)

<AddOrRemoveMatchCsts name="&string" cst_instruction="( 'void', '&string')" cstfile="&string" keep_covalent="(0 &bool)" accept_blocks_missing_header="(0 &bool)" fail_on_constraints_missing="(1 &bool)"/>

cst_instruction: 1 of 3 choices - "add_new" (read from file), "remove", or "add_pregenerated" (i.e. if enz csts existed at any point previosuly in the protocol add them back)
cstfile: name of file to get csts from (can be specified here if one wants to change the constraints, e.g. tighten or relax them, as the pose progresses down a protocol.)
keep_covalent: during removal, keep constraints corresponding to covalent bonds between protein and ligand intact (default=0).
accept_blocks_missing_header: allow more blocks in the cstfile than specified in header REMARKs (see enzdes documentation for details, default=0)
fail_on_constraints_missing: When removing constraints, raise an error if the constraint blocks do not exist in the pose (default=1).

AddOrRemoveMatchCsts

AddOrRemoveMatchCsts

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