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bjmorgan / kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.
https://kinisi.readthedocs.io
MIT License
49 stars 11 forks source link

Using a Haven ratio-like heuristic for estimating concerted motion between atoms #58

Closed arm61 closed 4 months ago

arm61 commented 6 months ago

This PR will also remove the support for the bootstrap resampling approach to estimating the variance in a given mean-squared displacement.

arm61 commented 4 months ago

Closing in favour of #60.