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Handle XED force field virtual sites#17

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lohedges merged 1 commit intodevelfrom
feature_vsites
Apr 16, 2026
Merged

Handle XED force field virtual sites#17
lohedges merged 1 commit intodevelfrom
feature_vsites

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This PR adds support for handing input systems with XED force field virtual sites which aren't part of the system topology, i.e. they are added as virtual atoms to the OpenMM system, but don't appear as atoms in the Sire system. In this case, we need to adjust the water atom indexing to account for the extra virtual sites.

@lohedges lohedges added the enhancement New feature or request label Apr 16, 2026
@lohedges lohedges merged commit 12f4e6b into devel Apr 16, 2026
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@lohedges lohedges deleted the feature_vsites branch April 16, 2026 10:41
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