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tsoc
openmm
Commits
2a3658d6
Commit
2a3658d6
authored
Jul 14, 2014
by
Jason Swails
Browse files
Update the energy in anticipation of just uncommenting that test when the fix is
added.
parent
fee9a5b8
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wrappers/python/tests/TestAmberPrmtopFile.py
wrappers/python/tests/TestAmberPrmtopFile.py
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wrappers/python/tests/TestAmberPrmtopFile.py
View file @
2a3658d6
...
@@ -173,7 +173,7 @@ class TestAmberPrmtopFile(unittest.TestCase):
...
@@ -173,7 +173,7 @@ class TestAmberPrmtopFile(unittest.TestCase):
# ene = ene.value_in_unit(kilocalories_per_mole)
# ene = ene.value_in_unit(kilocalories_per_mole)
# # Make sure the energy is relatively close to the value we get with
# # Make sure the energy is relatively close to the value we get with
# # Amber using this force field.
# # Amber using this force field.
# self.assertAlmostEqual(-70
42.3903307
/ene, 1, places=3)
# self.assertAlmostEqual(-70
99.44989739
/ene, 1, places=3)
def
test_NBFIX_noLongRange
(
self
):
def
test_NBFIX_noLongRange
(
self
):
"""Test prmtop files with NBFIX LJ modifications w/out long-range correction"""
"""Test prmtop files with NBFIX LJ modifications w/out long-range correction"""
...
...
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