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tsoc
openmm
Commits
baa7a8f6
Commit
baa7a8f6
authored
Jan 31, 2014
by
Carlos Hernández
Browse files
Update amberprmtopfile.py
Added catch for zinc.
parent
fde182c4
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wrappers/python/simtk/openmm/app/amberprmtopfile.py
wrappers/python/simtk/openmm/app/amberprmtopfile.py
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wrappers/python/simtk/openmm/app/amberprmtopfile.py
View file @
baa7a8f6
...
@@ -119,6 +119,8 @@ class AmberPrmtopFile(object):
...
@@ -119,6 +119,8 @@ class AmberPrmtopFile(object):
element
=
elem
.
sodium
element
=
elem
.
sodium
elif
upper
.
startswith
(
'MG'
):
elif
upper
.
startswith
(
'MG'
):
element
=
elem
.
magnesium
element
=
elem
.
magnesium
elif
upper
.
startswith
(
'ZN'
):
element
=
elem
.
zinc
else
:
else
:
try
:
try
:
element
=
elem
.
get_by_symbol
(
atomName
[
0
])
element
=
elem
.
get_by_symbol
(
atomName
[
0
])
...
...
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