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Change default integrator tolerance to 1e-6 #440

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jchodera opened this issue Sep 28, 2019 · 0 comments
Open

Change default integrator tolerance to 1e-6 #440

jchodera opened this issue Sep 28, 2019 · 0 comments

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@jchodera
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The default single platform precision in OpenMM can cause issues with constraint convergence when the constraint tolerance is set to the 1e-8 that our LangevinIntegrator uses:
openmm/openmm#2380

It may be useful for us to set the default constraint tolerance to 1e-6 instead.
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@jchodera