Lester Hedges

> It would be great to have that in the documentation. Maybe it's already there but I was not able to find it. Sorry this wasn't clear. The molecular editing...

There are a few ways. First you could just swap the water topology to AMBER format (where `WAT` is the default water residue name), then use `saveMolecules` allong with the...

No problem. We can force the naming internally, but checking every water one-by-one in Python is prohibitively slow. If you just want to do it without checking the existing template,...

I had a quick check and there doesn't appear to have been a change in the hardware provisioning for the image. For `windows-latest`, there should still be 4 CPUS, 4...

I tried using `--npycores 1` for the Windows build and it still failed. Not sure what other options there are.

Hi there. As you've found, the issue here is applying the reduction check on the basis of box vectors that might have been converted from angles (losing precision in the...

Great, glad to hear that this worked for you. Triclinic space representations and conversions are the bane of my existence (at least from an interoperability perspective) so I'm pleased this...

Hmm, the antechamber issue is strange. I'll take a read up to see if there's anything we can do. For the OpenFF question, the "constrained" versions have holonomic constraints that...

Can do. We already have support for `**kwargs` in all the parameterisation functions, so could just add one (hidden) to do what you want. Could use something like `acdoctor=False` to...

Were you meant to post a code snippet and input file?