protocols::coupled_moves Namespace Reference

Protocol that combines backbone moves and sidechain moves in a single Monte Carlo step. More...

Classes
class	CoupledMovesProtocol
class	CoupledMovesProtocolCreator

Typedefs
typedef utility::pointer::shared_ptr< CoupledMovesProtocol >	CoupledMovesProtocolOP
typedef utility::pointer::shared_ptr< CoupledMovesProtocol const >	CoupledMovesProtocolCOP

Detailed Description

Protocol that combines backbone moves and sidechain moves in a single Monte Carlo step.

CoupledMoves protocol makes use of the simple mover CoupledMover. The CoupledMover apply function makes a single coupled move as follows: (1) Backbone move – As of March 2018, there are three options: backrub, kinematic closure with walking perturber, or kinematic closure with fragment perturber. (2) Side chain move – The three residues at the center of the perturbed backbone are sampled by BoltzmannRotamerMover. (3) Repack – 10A shell around the residues from step 2 is repacked.

CoupledMoves will also move a ligand.

Assumptions:

• If there is a ligand, it should be the last residue in the pdb.

Typedef Documentation

CoupledMovesProtocolCOP

typedef utility::pointer::shared_ptr< CoupledMovesProtocol const > protocols::coupled_moves::CoupledMovesProtocolCOP

CoupledMovesProtocolOP

typedef utility::pointer::shared_ptr< CoupledMovesProtocol > protocols::coupled_moves::CoupledMovesProtocolOP