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Unverified Commit 8616c593 authored by peastman's avatar peastman Committed by GitHub
Browse files

Merge pull request #2702 from peastman/tests

Made some tests more robust
parents b0d13582 44325d07
...@@ -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()
......
...@@ -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(7000): for i in range(20000):
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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