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Commit 09cac167 authored by peastman's avatar peastman
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Made test case more robust

parent 5274e2d0
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Showing with 2 additions and 2 deletions
wrappers/python/tests/TestMetadynamics.py
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...@@ -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, 10.0, 10) meta = Metadynamics(system, [bias], 300*kelvin, 2.0, 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()
...@@ -26,7 +26,7 @@ class TestMetadynamics(unittest.TestCase): ...@@ -26,7 +26,7 @@ class TestMetadynamics(unittest.TestCase):
topology.addAtom('H2', element.hydrogen, residue) topology.addAtom('H2', element.hydrogen, residue)
simulation = Simulation(topology, system, integrator, Platform.getPlatformByName('Reference')) simulation = Simulation(topology, system, integrator, Platform.getPlatformByName('Reference'))
simulation.context.setPositions([Vec3(0, 0, 0), Vec3(1, 0, 0)]) simulation.context.setPositions([Vec3(0, 0, 0), Vec3(1, 0, 0)])
meta.step(simulation, 100000) meta.step(simulation, 200000)
fe = meta.getFreeEnergy() fe = meta.getFreeEnergy()
center = bias.gridWidth//2 center = bias.gridWidth//2
fe -= fe[center] fe -= fe[center]
......
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