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pdbfixer
Commit b2cd2c4e by Peter Eastman Committed by GitHub
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membraneCenterZ was being ignored (#313)

parent a6f6430e
Showing with 1 additions and 1 deletions
pdbfixer/pdbfixer.py
...@@ -1542,7 +1542,7 @@ class PDBFixer(object): ...@@ -1542,7 +1542,7 @@ class PDBFixer(object):
nChains = sum(1 for _ in self.topology.chains()) nChains = sum(1 for _ in self.topology.chains())
modeller = app.Modeller(self.topology, self.positions) modeller = app.Modeller(self.topology, self.positions)
forcefield = self._createForceField(self.topology, True) forcefield = self._createForceField(self.topology, True)
modeller.addMembrane(forcefield, lipidType=lipidType, minimumPadding=minimumPadding, positiveIon=positiveIon, negativeIon=negativeIon, ionicStrength=ionicStrength) modeller.addMembrane(forcefield, lipidType=lipidType, membraneCenterZ=membraneCenterZ, minimumPadding=minimumPadding, positiveIon=positiveIon, negativeIon=negativeIon, ionicStrength=ionicStrength)
self.topology = modeller.topology self.topology = modeller.topology
self.positions = modeller.positions self.positions = modeller.positions
self._renameNewChains(nChains) self._renameNewChains(nChains)
......
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