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[BUG] Unable to merge ions #312

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lohedges opened this issue Jul 11, 2024 · 0 comments · Fixed by #313
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[BUG] Unable to merge ions #312

lohedges opened this issue Jul 11, 2024 · 0 comments · Fixed by #313
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Related to the discussion here, it is currently not possible to merge a water molecule with an ion since the RMSD alignment fails due to there not being enough degrees of freedom. In this case, we should skip the alignment and return an RMSD score of zero for the mapping. This will be useful for creating alchemical waters for use with SOMD2.
@lohedges lohedges added the bug Something isn't working label Jul 11, 2024
@lohedges lohedges self-assigned this Jul 11, 2024
@lohedges lohedges mentioned this issue Jul 11, 2024
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lohedges added a commit that referenced this issue Jul 17, 2024
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Merge pull request #313 from OpenBioSim/fix_312
14e376c 
Fix issue #312
@lohedges lohedges mentioned this issue Sep 6, 2024
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Fix issue #312 OpenBioSim/biosimspace
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