Matt Thompson

The supported properties are just what are available in the API right now; PRs for others would be welcome. Evaluator has been used to accurately, we believe, compute those properties...

You probably don't have it installed - try `mamba install forcebalance -c conda-forge`

Ref #506 (though I'm not caught up enough to understand this one)

This is a little embarrassing as I've known about these for a while, and a lot embarrassing as I can't fix them quickly because I'm perpetually behind the curve in...

This is blocking Python 3.12 support, since they don't seem to have builds for that combination

> pAPRika can lose CONECT bond information during the release_apply_parameters windows of APR calculations Could you elaborate on this a little on what's going on here (what triggers it, how...

Sorry, I'm still a little confused - MDTraj can load those files in just fine, but gets confused when writing the CONECT records of the HSE host? Any of the...

I have no idea why this value differs by ~35 ``` >>> -4.305625e-05 / -1.19950291e-06 35.8950775700911 ```

Hey @CompRhys - somebody else might flesh out more of the details about how this could happen, but here are a couple of other discussions that add some context of...

It's worth seeing what 2.2.0 does with this molecule