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Add correct cutoffs to SMIRNOFF example #324

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merged 2 commits into from
May 3, 2024

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mattwthompson
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OpenFF mainline force fields use a 9 Angstrom cutoff and a switch width of 1 Angstrom (equivalently, a switching distance that starts at 8 Angstroms). This information is not included in the example and therefore users are likely to use the defaults (10 Angstroms and no switching) which are not how the force fields are trained or intended to be used, which at least produces user confusion and at worst impacts the quality of the physics.

This PR adds these cutoffs into the SMIRNOFF example without exhaustively going through all of the details. I hope this can nudge users towards using the correct non-bonded settings without overwhelming them in detail.

@mikemhenry mikemhenry merged commit 58b16a7 into openmm:main May 3, 2024
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