newanalysis.diffusion.msdCOMvHnG

newanalysis.diffusion.msdCOMvHnG(xyz, maxlen=None, vh_maxdist=200.0)

This function calculates the single-particle mean square displacement, the van Hove function and the non-Gaussian parameter simultaneously.

Parameters:

• trajectory (xyz .. unfolded centers of mass of a whole) –

• unfoldTraj() (as yielded from) –

• window (maxlen .. maximum length of the sliding) –

• function (vh_maxdist .. maximum distance to consider for the van Hove) –

Usage:

msd, van_hove, non_gaussian = msdCOMvHnG(xyz)