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ForceDisulfides

Autogenerated Tag Syntax Documentation:

Set a list of cysteine pairs to form disulfides and repack their surroundings. Useful for cases where the disulfides aren't recognized by Rosetta. By default the specified disulfides will be added to the existing set of disulfides.

<ForceDisulfides name="(&string;)" scorefxn="(&string;)"
        disulfides="(&colon_sep_respair_cslist;)"
        remove_existing="(false &bool;)" repack="(true &bool;)" />
  • scorefxn: Name of score function to use
  • disulfides: For instance: 23A:88A,22B:91B. Can also take regular Rosetta (aka Pose) numbering as in: 24:88,23:91.
  • remove_existing: Remove all existing disulfides before applying the new ones.
  • repack: Repack residues around the added/removed disulfides?

The disulfide forcing uses Rosetta's standard, Conformation.fix_disulfides( .. ), which only sets the residue type to disulfide and makes the connection. The (optional) repacking step is necessary to realize the disulfide bond geometry. Repacking takes place in 6A shells around each affected cysteine, using the specified scorefunction.

By default, the specified disulfides are added to the set of currently existing disulfides. One can use the remove_existing option to remove all the existing disulfides. (The new free cysteines will be added to the list of residues to repack around.) The remove_existing option can also be used with an omitted disulfides option to remove all disulfides from the pose.

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