Matt Thompson

We'd like to do one or both of these at some point in the future but, unfortunately, it's probably not something we can do in the short term. The OpenFF...

Opened an issue on the RKDit feedstock: https://github.com/conda-forge/rdkit-feedstock/issues/52

The `from simtk` imports are deprecated but mostly still work, see release notes here: https://github.com/openmm/openmm/releases/tag/7.6.0 Have you looked through [the docs](https://openmm.org/documentation), particularly the [user guide](http://docs.openmm.org/latest/userguide/)? There are [many examples](http://docs.openmm.org/latest/userguide/application/02_running_sims.html) scattered...

Thanks for the thorough report - I'm pretty sure this is a bug in ParmEd and/or this interface to it, but I haven't looked closely enough to say for sure....

A coarse solution is to add this flag (https://github.com/ParmEd/ParmEd/pull/1087/files) when saving the files in the first place: ```diff import parmed from openff.toolkit.topology import Molecule, Topology from openff.toolkit.typing.engines.smirnoff import ForceField forcefield...

To one of your original questions: > To my surprise I get 2 different H types, H1 and H2: I'm not sure I have a great explanation, but the vdW...

I wonder if these files are closer to what you'd expect? I didn't run a simulation with them but they pass a quick eye test and the C-C bond parameters...

Not recently but Interchange has Amber exports ready (`to_prmtop` / `to_inpcrd`) when its new version is released

> I got the sense that this requires use of ParmEd and openMM? There's probably a way to do it with only OpenMM, but this would be the route I...

I'll let @j-wags handle the question the alpha testing notebook, but > ... I was wondering if this is a good idea? This is the right thing to do -...