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[WIP] Handle NAGLCharges #2048

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[WIP] Handle NAGLCharges #2048

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@j-wags j-wags commented Apr 23, 2025

See openforcefield/openff-interchange#1206 for corresponding changes in Interchange

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Attention: Patch coverage is 80.00000% with 2 lines in your changes missing coverage. Please review.

Project coverage is 82.59%. Comparing base (f4fff54) to head (10db658).

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@j-wags j-wags self-assigned this Jun 13, 2025
@@ -3261,7 +3297,7 @@ class ToolkitAM1BCCHandler(_NonbondedHandler):
"""

_TAGNAME = "ToolkitAM1BCC" # SMIRNOFF tag name to process
_DEPENDENCIES = [vdWHandler, ElectrostaticsHandler, LibraryChargeHandler]
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For better or worse, Interchange does not use this and I don't think anything else does

@mattwthompson
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While there is always the potential for surprises, I like this implementation and believe it will be better than how NAGL-based charges are currently applied, which relies on isomorphism checks and has the potential to be very slow for large molecules (see #2072 for a fun example)

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