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tsoc
openmm
Commits
0e8108d5
Commit
0e8108d5
authored
Dec 16, 2019
by
Ennio Lavagnini
Browse files
Add new lipid systems for Modeller.addMembrane()
parent
40cd5892
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1
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wrappers/python/simtk/openmm/app/modeller.py
wrappers/python/simtk/openmm/app/modeller.py
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wrappers/python/simtk/openmm/app/modeller.py
View file @
0e8108d5
...
...
@@ -1259,9 +1259,9 @@ class Modeller(object):
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.
This method has built in support for POPC
and
POPE
lipids. You can also build other types of
membranes by providing a pre-equilibrated, solvated membrane patch
that can be tiled in the XY
plane to form the membrane.
This method has built in support for POPC
,
POPE
, DLPC, DLPE, DMPC, DOPC and DPPC lipids.
You can also build other types of
membranes by providing a pre-equilibrated, solvated membrane patch
that can be tiled in the XY
plane to form the membrane.
Parameters
----------
...
...
@@ -1289,7 +1289,7 @@ class Modeller(object):
"""
if
'topology'
in
dir
(
lipidType
)
and
'positions'
in
dir
(
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'
))
else
:
raise
ValueError
(
'Unsupported lipid type: '
+
lipidType
)
...
...
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