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tsoc
openmm
Commits
72d0fd40
Commit
72d0fd40
authored
Feb 23, 2017
by
peastman
Browse files
Fixed overly strict tolerance in test case
parent
8469621f
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tests/TestDispersionPME.h
tests/TestDispersionPME.h
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tests/TestDispersionPME.h
View file @
72d0fd40
...
...
@@ -1758,7 +1758,7 @@ void testWater125DpmeVsLongCutoffNoExclusions() {
// is just 1.062 kJ/mol. The difference is due to the fact that arithmetic mean combination rules are used
// up to the cutoff, while the reciprocal space uses the geometric mean. See DOI: 10.1021/acs.jctc.5b00726
ASSERT_EQUAL_TOL
(
refenergy
,
energy
,
5E-
6
);
ASSERT_EQUAL_TOL
(
refenergy
,
energy
,
5E-
5
);
ASSERT_EQUAL_TOL
(
gromacs_energy
,
energy
,
5E-4
);
for
(
int
n
=
0
;
n
<
numAtoms
;
++
n
)
...
...
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