msmbuilder.cfep.CutCoordinate.rescale_to_natural_coordinate

CutCoordinate.rescale_to_natural_coordinate()

Rescale a cut-based free energy profile along a reaction coordinate such that the diffusion constant is unity for the entire coordinate.

Parameters:

zc : ndarray, float

The cut-based partition function from calc_cFEP

zh : ndarray, float

The histogram-based parition function from calc_cFEP

rxn_coordinate : ndarray, float

The reaction coordinate used.