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tsoc
openmm
Commits
8616c593
Unverified
Commit
8616c593
authored
May 28, 2020
by
peastman
Committed by
GitHub
May 28, 2020
Browse files
Merge pull request #2702 from peastman/tests
Made some tests more robust
parents
b0d13582
44325d07
Changes
2
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2 changed files
with
2 additions
and
2 deletions
+2
-2
wrappers/python/tests/TestMetadynamics.py
wrappers/python/tests/TestMetadynamics.py
+1
-1
wrappers/python/tests/TestSimulatedTempering.py
wrappers/python/tests/TestSimulatedTempering.py
+1
-1
No files found.
wrappers/python/tests/TestMetadynamics.py
View file @
8616c593
...
@@ -17,7 +17,7 @@ class TestMetadynamics(unittest.TestCase):
...
@@ -17,7 +17,7 @@ class TestMetadynamics(unittest.TestCase):
cv
=
CustomBondForce
(
'r'
)
cv
=
CustomBondForce
(
'r'
)
cv
.
addBond
(
0
,
1
)
cv
.
addBond
(
0
,
1
)
bias
=
BiasVariable
(
cv
,
0.94
,
1.06
,
0.02
)
bias
=
BiasVariable
(
cv
,
0.94
,
1.06
,
0.02
)
meta
=
Metadynamics
(
system
,
[
bias
],
300
*
kelvin
,
2
.0
,
5.0
,
10
)
meta
=
Metadynamics
(
system
,
[
bias
],
300
*
kelvin
,
3
.0
,
5.0
,
10
)
integrator
=
LangevinIntegrator
(
300
*
kelvin
,
10
/
picosecond
,
0.001
*
picosecond
)
integrator
=
LangevinIntegrator
(
300
*
kelvin
,
10
/
picosecond
,
0.001
*
picosecond
)
topology
=
Topology
()
topology
=
Topology
()
chain
=
topology
.
addChain
()
chain
=
topology
.
addChain
()
...
...
wrappers/python/tests/TestSimulatedTempering.py
View file @
8616c593
...
@@ -35,7 +35,7 @@ class TestSimulatedTempering(unittest.TestCase):
...
@@ -35,7 +35,7 @@ class TestSimulatedTempering(unittest.TestCase):
distances
=
[[]
for
i
in
range
(
10
)]
distances
=
[[]
for
i
in
range
(
10
)]
count
=
0
count
=
0
for
i
in
range
(
7
000
):
for
i
in
range
(
20
000
):
st
.
step
(
5
)
st
.
step
(
5
)
pos
=
simulation
.
context
.
getState
(
getPositions
=
True
).
getPositions
().
value_in_unit
(
nanometers
)
pos
=
simulation
.
context
.
getState
(
getPositions
=
True
).
getPositions
().
value_in_unit
(
nanometers
)
r
=
norm
(
pos
[
0
]
-
pos
[
1
])
r
=
norm
(
pos
[
0
]
-
pos
[
1
])
...
...
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