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I'm not sure why, but 8.2 brought some failures in regression tests, showing changes with the application of the switching function. I can NOT reproduce this with a simple test case
fromopenff.toolkitimportMolecule, ForceField, Quantityimportopenmmtopology=Molecule.from_smiles("CCO").to_topology()
topology.box_vectors=Quantity([3, 3, 3], "nanometer") # same behavior with and without thissystem=ForceField("openff-2.1.0.offxml").create_openmm_system(topology)
forforceinsystem.getForces():
ifisinstance(force, openmm.NonbondedForce):
print(f"{openmm.__version__=}")
print(f"{force.getUseSwitchingFunction()}")
print(f"{force.getSwitchingDistance()}")
print(f"{force.getNonbondedMethod()}")
print(f"{force.getCutoffDistance()}")
continue
Description
I'm not sure why, but 8.2 brought some failures in regression tests, showing changes with the application of the switching function. I can NOT reproduce this with a simple test case
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