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Use rotamer trials to quickly optimize the sidechains in and around the loop being sampled. Rotamer trials is a greedy algorithm for packing sidechains. Each residue is considered only once, and is placed in its optimal rotamer given the present conformations of all its neighbors. This mover is one of the default refiners in LoopModeler's fullatom step.
<RotamerTrialsRefiner name="(&string)" task_operations="(&string)" scorefxn="(&string)" loop_file="(&string)"/>Options:
task_operations: The residues to optimize. By default, any residue within 10A of the loop will be subjected to rotamer trials. If you specify your own task operations, nothing will be repacked by default, so make sure to let residues within some reasonable shell of the loop repack.
scorefxn: The score function used for rotamer trials. Required if not being used as a subtag within some other LoopMover.
loop_file: See LoopModeler.
Subtags:
Caveats:
The input pose must have sidechains, i.e. it must be in fullatom mode.
See LoopModeler.