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Unverified Commit 3e8a62ba authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
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Fixed bug in selecting HIS variant (#5221)

parent a1579238
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wrappers/python/openmm/app/modeller.py
View file @ 3e8a62ba
...@@ -948,7 +948,7 @@ class Modeller(object): ...@@ -948,7 +948,7 @@ class Modeller(object):
if acceptor.residue != residue: if acceptor.residue != residue:
acceptorPos = self.positions[acceptor.index] acceptorPos = self.positions[acceptor.index]
if isHbond(ne2Pos, he2Pos, acceptorPos): if isHbond(ne2Pos, he2Pos, acceptorPos):
nd1IsBonded = True ne2IsBonded = True
break break
if ne2IsBonded and not nd1IsBonded: if ne2IsBonded and not nd1IsBonded:
variant = 'HIE' variant = 'HIE'
......
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