msmbuilder.cfep.CutCoordinate.plot

CutCoordinate.plot(num_bins=15, filename=None)

Plot the current cut-based free energy profile.

Can either display this on screen (filename=None), or save to a file if the kwarg filename is provided.

The plot does a smoothing average over the reaction coordinate. Increasing bins makes the average finer, and the resulting coordinate rougher. Fewer bins means a coarser, smoother coordinate.

Parameters:

num_bins : int

The number of bins to employ in a sliding average.

filename : str

The name of the file to save the rendered image to. If None is passed, attempts to display the image on screen.