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tsoc
openmm
Commits
c767ed1a
Commit
c767ed1a
authored
Nov 20, 2017
by
peastman
Browse files
Fixed problems with POPC and POPE PDB files
parent
60b840e6
Changes
3
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3 changed files
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47363 additions
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34437 deletions
+47363
-34437
wrappers/python/simtk/openmm/app/data/POPC.pdb
wrappers/python/simtk/openmm/app/data/POPC.pdb
+8705
-2433
wrappers/python/simtk/openmm/app/data/POPE.pdb
wrappers/python/simtk/openmm/app/data/POPE.pdb
+38658
-32002
wrappers/python/simtk/openmm/app/topology.py
wrappers/python/simtk/openmm/app/topology.py
+0
-2
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wrappers/python/simtk/openmm/app/data/POPC.pdb
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c767ed1a
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wrappers/python/simtk/openmm/app/data/POPE.pdb
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c767ed1a
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wrappers/python/simtk/openmm/app/topology.py
View file @
c767ed1a
...
...
@@ -334,8 +334,6 @@ class Topology(object):
toAtom
=
bond
[
1
]
if
fromAtom
in
atomMaps
[
fromResidue
]
and
toAtom
in
atomMaps
[
toResidue
]:
self
.
addBond
(
atomMaps
[
fromResidue
][
fromAtom
],
atomMaps
[
toResidue
][
toAtom
])
elif
name
==
'POP'
:
print
(
fromAtom
,
toAtom
)
def
createDisulfideBonds
(
self
,
positions
):
"""Identify disulfide bonds based on proximity and add them to the
...
...
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