Matt Thompson

We've probably dug ourselves into a small by having a variable that hides in the background and hugely influences some behavior and breaks the "explicit is better than implicit" mantra,...

I definitely agree that we should give ourselves the freedom to move on from current implementations that limit us (in the present and future). I'm just personally having a hard...

Agree with everything above, although it's a little unclear to me if we're considering dropping `GLOBAL_TOOLKIT_REGISTRY` altogether or carrying it along with some better behavior. This can be an open...

Is this a new issue (finding some molecules that should be assigned parameters, but aren't) or a regression (an old version of the toolkit _did_ assign parameters, but recent versions...

Wherever is best for you and the fitting team to keep track of reports of missing parameters - if that's here that's not a problem. I just wanted to determine...

Out of curiosity, what was the issue/where did the issue arise from?

Hi @maxbonomi, unfortunately we don't maintain ParmEd so there's not much we can do. I haven't personally used virtual sites with ParmEd, so I can't be of much more help...

Wonderful - I'll try to put something together in the next couple of days and ping you when it's ready for a test spin!

> the function call goes create_force -> find_matches -> _find_matches -> chemical_environment_matches It looks like this chain was broken pretty early, since `**kwargs` stops being passed through once `find_matches` is...

Yes, I could have done a better job of separating out two ideas here - 1. Passing a toolkit registry to `create_openmm_system` does not guarantee that _that_ registry is used...