From b2cd2c4e0bb360c3a17d79007058f3819d563f0f Mon Sep 17 00:00:00 2001 From: Peter Eastman Date: Mon, 28 Oct 2024 09:53:14 -0700 Subject: [PATCH] membraneCenterZ was being ignored (#313) --- pdbfixer/pdbfixer.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pdbfixer/pdbfixer.py b/pdbfixer/pdbfixer.py index 645fcdd..5b8046d 100644 --- a/pdbfixer/pdbfixer.py +++ b/pdbfixer/pdbfixer.py @@ -1542,7 +1542,7 @@ def addMembrane(self, lipidType='POPC', membraneCenterZ=0*unit.nanometer, minimu nChains = sum(1 for _ in self.topology.chains()) modeller = app.Modeller(self.topology, self.positions) 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.positions = modeller.positions self._renameNewChains(nChains)