Simplify _setup_new_topology by removing receptor params and setup of chain ids for the cosolvent molecules#57
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… chain ids for the cosolvent molecules Removed unnecessary receptor parameters from _setup_new_topology method, simplifying its interface. Updated the method to directly assign chain ids to the new cosolvent molecules (all the cosolvent have the same new chain id). Removed the `_to_openmm()` function borrowed from the `openff` folks as that was disrupting the original chain information,
nbruciaferri
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June 5, 2026 20:18
nbruciaferri
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June 5, 2026 20:21
nbruciaferri
marked this pull request as draft
June 8, 2026 19:44
nbruciaferri
marked this pull request as ready for review
June 8, 2026 19:46
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Removed unnecessary receptor parameters from
_setup_new_topologymethod, simplifying its interface. Updated the method to directly assign chain ids to the new cosolvent molecules (all the cosolvent have the same new chain id).Removed the
_to_openmm()function borrowed from theopenfffolks as that was disrupting the original chain information,