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tsoc
openmm
Commits
1665962a
Commit
1665962a
authored
Apr 10, 2017
by
Stephen Constable
Browse files
Commenting change
Updated description of unit test that was added.
parent
67866992
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wrappers/python/tests/TestGromacsTopFile.py
wrappers/python/tests/TestGromacsTopFile.py
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wrappers/python/tests/TestGromacsTopFile.py
View file @
1665962a
...
...
@@ -52,7 +52,7 @@ class TestGromacsTopFile(unittest.TestCase):
self
.
assertAlmostEqual
(
ene
.
value_in_unit
(
kilojoules_per_mole
),
341.6905133582857
)
def
test_SMOG
(
self
):
""" Test
Gromacs topology #define replacement as used in ff99SB-ILDN
"""
""" Test
to ensure that SMOG models can be run without problems
"""
top
=
GromacsTopFile
(
'systems/2ci2.pdb.top'
)
gro
=
GromacsGroFile
(
'systems/2ci2.pdb.gro'
)
system
=
top
.
createSystem
()
...
...
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