MDAnalysis / mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.
https://mdanalysis.org
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Bond guessing double specified in Universe.__init__ #4756

Closed lilyminium closed 3 weeks ago

lilyminium commented 1 month ago

Expected behavior

Bond guessing is turned on in two ways in Universe creation: to_guess("bonds") or guess_bonds=True. The latter should probably be deprecated , as well as the other kwargs related to bond guessing (fudge_factor and friends).

Current version of MDAnalysis