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pren / poltype

POLTYPE: AMOEBA parametrization tool
https://pren.github.io/poltype
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Autodetection for partial double bond on covalent ligand with backbone is needed #52

Closed misterbrandonwalker closed 3 years ago

misterbrandonwalker commented 4 years ago

Autodetection for partial double bond on covalent ligand with backbone is needed, to prevent automatic rotation of bond (high energy barrier).