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Task Operation that oversamples rotamers that score well with a specified target residue (or set thereof). Note that this TaskOP by itself does not select or deselect any residue positions for design. Rather, it builds extra rotamers of the residue types and at positions that were allowed by previously used TaskOPs. This means that this TaskOP should be used in conjunction with other TaskOPs that take care of which regions to design. This TaskOP can be considered to work like the old rotamer explosion protocols in Rosetta 2.x
If the -debug option is activated, all extra rotamers generated by this task op will be written to disk.
Note: rotamers are selected based on their score against the target res conformation in the pose, i.e. if the target residues are also packable, only their input conformation is considered by this TaskOP. In principle it should be possible to adapt this TaskOP to consider all rotamers of the target res though.
Under the hood, the RotamerSetOperation src/protocols/toolbox/rotamer_set_operations/AddGood2BPairEnergyRotamers is used.
Example: the following snippet sets up a PackRotamersMover to oversample rotamers at ex_level 4 (for all chis) that have an interacting (2Body) score of better than -0.5 REU (in whatever score function used) with residue 5 on chain B in the pose. The DesignAroundOperation takes care of what residue types are built at what positions.
<TASKOPERATIONS>
<DesignAround name="desaround" design_shell="12.0" resnums="5B" repack_shell="15.0" allow_design="1" resnums_allow_design="0" />
<InteractingRotamerExplosion name="rotexpl" ex_level="4" score_cutoff="0.5" target_seqpos="5B" debug="0" />
</TASKOPERATIONS>
<MOVERS>
<PackRotamersMover name="packrot" scorefxn="talaris" task_operations="desaround,rotexpl" />
</MOVERS>