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tsoc
openmm
Commits
09cac167
Commit
09cac167
authored
Jul 29, 2019
by
peastman
Browse files
Made test case more robust
parent
5274e2d0
Changes
1
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2 deletions
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-2
wrappers/python/tests/TestMetadynamics.py
wrappers/python/tests/TestMetadynamics.py
+2
-2
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wrappers/python/tests/TestMetadynamics.py
View file @
09cac167
...
...
@@ -17,7 +17,7 @@ class TestMetadynamics(unittest.TestCase):
cv
=
CustomBondForce
(
'r'
)
cv
.
addBond
(
0
,
1
)
bias
=
BiasVariable
(
cv
,
0.94
,
1.06
,
0.02
)
meta
=
Metadynamics
(
system
,
[
bias
],
300
*
kelvin
,
2.0
,
10
.0
,
10
)
meta
=
Metadynamics
(
system
,
[
bias
],
300
*
kelvin
,
2.0
,
5
.0
,
10
)
integrator
=
LangevinIntegrator
(
300
*
kelvin
,
10
/
picosecond
,
0.001
*
picosecond
)
topology
=
Topology
()
chain
=
topology
.
addChain
()
...
...
@@ -26,7 +26,7 @@ class TestMetadynamics(unittest.TestCase):
topology
.
addAtom
(
'H2'
,
element
.
hydrogen
,
residue
)
simulation
=
Simulation
(
topology
,
system
,
integrator
,
Platform
.
getPlatformByName
(
'Reference'
))
simulation
.
context
.
setPositions
([
Vec3
(
0
,
0
,
0
),
Vec3
(
1
,
0
,
0
)])
meta
.
step
(
simulation
,
1
00000
)
meta
.
step
(
simulation
,
2
00000
)
fe
=
meta
.
getFreeEnergy
()
center
=
bias
.
gridWidth
//
2
fe
-=
fe
[
center
]
...
...
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