Commit 09cac167 authored by peastman's avatar peastman
Browse files

Made test case more robust

parent 5274e2d0
......@@ -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, 100000)
meta.step(simulation, 200000)
fe = meta.getFreeEnergy()
center = bias.gridWidth//2
fe -= fe[center]
......
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