PostFeatures
The matlantis-feature for calculating the diffusion coefficient using the MD trajectory. |
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The matlantis-feature for calculating the diffusion coefficient using the MD trajectory. |
FeatureResults
A dataclass for result of PostMDDiffusionFeature. |
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A dataclass for result of PostMDDiffusionFeature. |
Functions
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Obtain the diffusion coefficient from fitting the time and the mean squared displacement. |
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Calculate the mean squared displacement. |