weixin_39673742 2020-11-20 21:28
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Debugging potential issue with switching function implementation [WIP]

I have been working with Bill Swope and Julia Rice of IBM Alamden Research to run some tests they suggested, and these seem to point to a potential issue with the switching function implementation. This PR is a work-in-progress (WIP) where I am starting by beefing up the unit test for the Reference platform, and then will tinker to see if there may actually be issues.

This is not yet ready to be merged.

该提问来源于开源项目：openmm/openmm

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  • weixin_39673742 2020-11-20 21:28
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    As suspected, the test failed on travis-ci as well. Trying to track down why.

    : I'm also trying to understand testCutoff() in TestReferenceNonbondedForce. It seems that this routine checks to make sure the reaction-field energy is correct for particles interacting with the nonbonded method CutoffNonPeriodic, but in non-periodic systems, reaction field shouldn't be applied. Did you mean to test CutoffPeriodic instead? Or is reaction field really applied to non-periodic systems that employ a cutoff?

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