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For these torsions, I replaced the Sage value with the average value from Esplaoma in the force field, and ran benchmarks on the OpenFF Industry Benchmark Season 1 v1.0
data set, yielding the plots below. I didn't expect to see much difference from such a small change of only two parameters, but it's encouraging that it didn't ruin anything, at least. The eps-tors-10
results might even be very slightly better, as desired.
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All Parameters
With these results in hand, I next repeated the process but replacing every Sage parameter with the corresponding average parameter from Espaloma. This probably isn’t the best approach because many of the distributions look like the one shown below: there are multiple clusters of Espaloma-assigned values, and the Sage value is out in the middle. These may be good candidates for parameters that need to be split in Sage.
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As shown in the figure below, all of these outliers are due to C-C bonds where one or both C is attached to an O, usually a carbonyl or carboxyl group.
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b7
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b16
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b4
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b21
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b6
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b10
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b9
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b13
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b59
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b3
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b19
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