Commit 0e8108d5 authored by Ennio Lavagnini's avatar Ennio Lavagnini
Browse files

Add new lipid systems for Modeller.addMembrane()

parent 40cd5892
...@@ -1259,9 +1259,9 @@ class Modeller(object): ...@@ -1259,9 +1259,9 @@ class Modeller(object):
adds whole copies of the pre-equilibrated membrane patch, so the box dimensions will always be adds whole copies of the pre-equilibrated membrane patch, so the box dimensions will always be
integer multiples of the patch size. That may lead to a larger membrane than what you requested. integer multiples of the patch size. That may lead to a larger membrane than what you requested.
This method has built in support for POPC and POPE lipids. You can also build other types of This method has built in support for POPC, POPE, DLPC, DLPE, DMPC, DOPC and DPPC lipids.
membranes by providing a pre-equilibrated, solvated membrane patch that can be tiled in the XY You can also build other types of membranes by providing a pre-equilibrated, solvated membrane patch
plane to form the membrane. that can be tiled in the XY plane to form the membrane.
Parameters Parameters
---------- ----------
...@@ -1289,7 +1289,7 @@ class Modeller(object): ...@@ -1289,7 +1289,7 @@ class Modeller(object):
""" """
if 'topology' in dir(lipidType) and 'positions' in dir(lipidType): if 'topology' in dir(lipidType) and 'positions' in dir(lipidType):
patch = lipidType patch = lipidType
elif lipidType.upper() in ('POPC', 'POPE'): elif lipidType.upper() in ('POPC', 'POPE', 'DLPC', 'DLPE', 'DMPC', 'DOPC', 'DPPC'):
patch = PDBFile(os.path.join(os.path.dirname(__file__), 'data', lipidType.upper()+'.pdb')) patch = PDBFile(os.path.join(os.path.dirname(__file__), 'data', lipidType.upper()+'.pdb'))
else: else:
raise ValueError('Unsupported lipid type: '+lipidType) raise ValueError('Unsupported lipid type: '+lipidType)
......
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