PostFeatures

OldPostMDDiffusionFeature()

The matlantis-feature for calculating the diffusion coefficient using the MD trajectory.

PostMDDiffusionFeature()

The matlantis-feature for calculating the diffusion coefficient using the MD trajectory.

FeatureResults

OldPostMDDiffusionFeatureResult(…)

A dataclass for result of PostMDDiffusionFeature.

PostMDDiffusionFeatureResult(…)

A dataclass for result of PostMDDiffusionFeature.

Functions

fit_diffusion_coefficients(time, msd[, …])

Obtain the diffusion coefficient from fitting the time and the mean squared displacement.

get_msd(positions_array, masses, element_indices)

Calculate the mean squared displacement.