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IAlibay avatar IAlibay commented on June 28, 2024 1

I assume here we need it to be both the topology & coordinates?

How about AlchemicalSystem? (unless we don't want to have the full system environment here? although long term we will need to support proteins to allow for side chain mutations)

How about:

  • AtomMapping -> easily to obtain core, appearing, and disappearing atoms
  • Two interchange objects for each state?
    • Since the API isn't very mature, short term: either two OpenMM System objects or two Parmed Structure objects? (maybe we should just jump the gun early here and go directly with the interchange API rather than waste time implementing a temporary solution?)

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dwhswenson avatar dwhswenson commented on June 28, 2024

What does this add beyond AtomMapping, since AtomMapping now includes the 2x Molecule? Does this still need to be an additional object?

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richardjgowers avatar richardjgowers commented on June 28, 2024

I think this isn't required since the Mapping got beefed up a little. I think AtomMapping is enough for edge descriptions.

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dwhswenson avatar dwhswenson commented on June 28, 2024

Moving to done as a "not going to do" -- we no longer see this as necessary.

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