Unverified Commit 7b4927cf authored by peastman's avatar peastman Committed by GitHub
Browse files

Fixed bug in addMembrane() (#2932)

parent 89eec67c
......@@ -6,7 +6,7 @@ Simbios, the NIH National Center for Physics-Based Simulation of
Biological Structures at Stanford, funded under the NIH Roadmap for
Medical Research, grant U54 GM072970. See https://simtk.org.
Portions copyright (c) 2012-2018 Stanford University and the Authors.
Portions copyright (c) 2012-2020 Stanford University and the Authors.
Authors: Peter Eastman
Contributors:
......@@ -1223,9 +1223,9 @@ class Modeller(object):
forcefield : ForceField
the ForceField to use for determining atomic charges and for relaxing the membrane
lipidType : string or object
the type of lipid to use. Supported string values are 'POPC' and 'POPE'. For other types
of lipids, provide a PDBFile or PDBxFile object (or any other object with "topology" and
"positions" fields) containing a membrane patch.
the type of lipid to use. Supported string values are 'POPC', 'POPE', 'DLPC', 'DLPE', 'DMPC',
'DOPC', and 'DPPC'. For other types of lipids, provide a PDBFile or PDBxFile object (or any
other object with "topology" and "positions" fields) containing a membrane patch.
membraneCenterZ: distance=0*nanometer
the position along the Z axis of the center of the membrane
minimumPadding : distance=1*nanometer
......@@ -1375,7 +1375,7 @@ class Modeller(object):
# Remove the same number of residues from each leaf.
skipFromLeaf[lipidLeaf[residue]] -= 1
else:
newResidue = membraneTopology.addResidue(residue.name, lipidChain, lipidResNum, residue.insertionCode)
newResidue = membraneTopology.addResidue(residue.name, lipidChain, str(lipidResNum), residue.insertionCode)
lipidResNum += 1
for atom in residue.atoms():
......
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