VolterraBasis.compute_1d_fe

VolterraBasis.compute_1d_fe(xva_list, bins=150, kT=2.494, hist=False)

Computes the free energy from the trajectoy using a cubic spline interpolation.

Parameters:

binsstr, or int, default=”auto”

The number of bins. It is passed to the numpy.histogram routine, see its documentation for details.

hist: bool, default=False

If False return the free energy else return the histogram