Re-combine electrostatics terms in some plugins #66
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #66 +/- ##
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+ Coverage 83.74% 84.23% +0.48%
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Files 4 4
Lines 523 539 +16
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+ Hits 438 454 +16
Misses 85 85
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mattwthompson
commented
Jan 2, 2024
Comment on lines
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| def _recombine_electrostatics_1_4( | ||
| self, | ||
| system: openmm.System, | ||
| ): |
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This could probably be moved elsewhere, it only needs the system argument and self.scale_14. Although it does make some implicit assumptions about the presence and structure of other force(s)
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Description
In openforcefield/openff-interchange#863 it was suggested that the 1-4 interactions need not be split out; this is a little method that adds the 1-4 interactions back into the canonical
NonbondedForceand deletes theCustomBondForcethat holds them. This doesn't really need to be a method of a plugin class - all it needs is anopenmm.Systemobject and the relevant 1-4 scaling factor - so it could live elsewhere.Todos
Notable points that this PR has either accomplished or will accomplish.
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