msmbuilder.cfep.CutCoordinate.set_coordinate_as_committors

CutCoordinate.set_coordinate_as_committors(lag_time=1, symmetrize='transpose')

Set the reaction coordinate to be the committors (pfolds).

Employs the reactant, product states provided as the sources, sinks respectively for the committor calculation.

Parameters:

lag_time : int

The MSM lag time to use (in units of frames) in the estimation of the MSM transition probability matrix from the counts matrix.

symmetrize : str {‘mle’, ‘transpose’, ‘none’}

Which symmetrization method to employ in the estimation of the MSM transition probability matrix from the counts matrix.