Lester Hedges

For the first exception you list, is this just from downgrading Sire, or BioSimSpace too? It seems related to [this](https://github.com/michellab/BioSimSpace/issues/275) issue, which was added in the 2022.1.0 release of BioSimSpace....

Okay, I figured out that this functionality resides in the `sire.legacy.Error` package, not `sire.error` as described by the error message above. I'll leave this open for now, although I imagine...

Thanks for the info. I was also wondering how much of SOMD could be implemented using the Python APIs for Sire and OpenMM. (Perhaps there is required functionality that isn't...

Okay, it looks like py310 isn't ready. I get failures on Windows and macOS: _Windows_: ``` package pymbar-3.0.5-py39h5d4886f_1 requires python_abi 3.9.* *_cp39, ``` _macOS_: ``` package openmm-7.5.0-py36h2b32750_5_apple requires python_abi 3.6.*...

Hi there, Other than the LJ correction issue, does the simulation output look consistent, e.g. trajectories, data in the output files, etc. I'm wondering it you are being hit by...

Hi @jmichel80, any comment on this? It would be good to update this for consistency with the `TriclinicBox` code if okay.

Ah, sorry, I missed that part. So it's just failing using `lj-tailcorrection` from the latest version of the code? Looking at the associated Python script [LJcutoff.py](https://github.com/michellab/Sire/blob/devel/wrapper/Tools/LJcutoff.py) it's using (amongst other...

It's strange that it works with a significantly older version of Sire (2020.1.0). I can't see any specific changes to the LJCutoff code during this time, although it's hard to...

Gosh, I didn't realise that it was so painful. It could be something to do with the change in underlying Qt containers, which might mean that some of the calculations...

I've temporarily disabled the problematic test. It looks like other tests in this file have been commented out for similar reasons.