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tsoc
openmm
Commits
a6524f94
Commit
a6524f94
authored
Feb 03, 2014
by
peastman
Browse files
Merge pull request #311 from cxhernandez/master
Forgotten zinc
parents
c7a61558
baa7a8f6
Changes
2
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2 changed files
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-0
wrappers/python/simtk/openmm/app/amberprmtopfile.py
wrappers/python/simtk/openmm/app/amberprmtopfile.py
+2
-0
wrappers/python/simtk/openmm/app/pdbfile.py
wrappers/python/simtk/openmm/app/pdbfile.py
+2
-0
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wrappers/python/simtk/openmm/app/amberprmtopfile.py
View file @
a6524f94
...
...
@@ -119,6 +119,8 @@ class AmberPrmtopFile(object):
element
=
elem
.
sodium
elif
upper
.
startswith
(
'MG'
):
element
=
elem
.
magnesium
elif
upper
.
startswith
(
'ZN'
):
element
=
elem
.
zinc
else
:
try
:
element
=
elem
.
get_by_symbol
(
atomName
[
0
])
...
...
wrappers/python/simtk/openmm/app/pdbfile.py
View file @
a6524f94
...
...
@@ -116,6 +116,8 @@ class PDBFile(object):
element
=
elem
.
lithium
elif
upper
.
startswith
(
'K'
):
element
=
elem
.
potassium
elif
upper
.
startswith
(
'ZN'
):
element
=
elem
.
zinc
elif
(
len
(
residue
)
==
1
and
upper
.
startswith
(
'CA'
)
):
element
=
elem
.
calcium
else
:
...
...
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