Jake Anderson
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Jake Anderson
Here is a list of the major differences between the `bcd_hex` PDB file and the `hse_x02` PDB file: 1. `hse_x02` has no `CRYST` line at the top 2. `hse_x02` has...
@mattwthompson using your code with `openff-2.2.0.offxml` gives me a much nicer minimized structure. 