Hydrogen bonds#
The canonical methods are available in molsysmt.interactions.hbonds.
molsysmt.hbonds remains a compatibility path for existing code.
Identifying potential hydrogen bond acceptor atoms |
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Identifying potential hydrogen bond donor heavy atoms and bonded hydrogens |
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Detecting hydrogen bonds using the Buch geometric distance criterion |
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Detecting hydrogen bonds using the Luzar-Chandler joint distance and angle criteria |