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MDAnalysis / solvation-analysis

A comprehensive tool for analyzing liquid solvation structure.
https://solvation-analysis.readthedocs.io/en/latest/
GNU General Public License v3.0
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Allow for default cutoff radii to be set #89

Closed orionarcher closed 6 months ago

orionarcher commented 1 year ago

This should allow a default cutoff radii to be set so that Solute does not fail when it cannot identify the cutoff.

orionarcher commented 6 months ago

Fixed in small patch. Can use kernel_kwargs={"default": 2.3} when instantiating solute.