hjuinj

How to keep parity on the residue & chain name assignment behaviour with v0.11 breaking change?

4

With release 0.11.0 the `Topology` class was changed. https://docs.openforcefield.org/projects/toolkit/en/stable/releasehistory.html#atom-metadata-and-hierarchy-schemes-for-iterating-over-residues-chains-etc In particular if I called `off_mol.to_topology().to_openmm()` prior to this version, the toolkit will automatically try to find a residue name in...

`_simple_topology_from_openmm` fails with `RecursionError` on large topologies

15

I am trying the experimental `Interchange.from_openmm()` feature and I noticed that topology creation for multi-chain proteins would fail with`RecursionError: maximum recursion depth exceeded`: ``` # using this two chain protein:...