David L. Mobley

On the whole this looks excellent, @jchodera . This would make it so I'd actually construct datasets myself when on a time crunch, rather than just putting the source material...

The other nice things about these thoughts is that would allow us (eventually, if our sponsors want to put developer time into this) allow us to make this process relatively...

I think the intent is that these tags be tied to a SMIRNOFF version spec, specifying which version of the SMIRNOFF *format* is used, is that right, @jchodera ? How,...

I think I got the names changed to SMIRNOFF from SMIRFF. However, still need input from @jchodera on how we're handling versioning of the spec.

Seems to also related to https://github.com/openforcefield/protein-ligand-benchmark/issues/91 which documents what happened to CMET. Presumably these mark the change in philosophy from "hand curated poses" to "poses generate by re-docking"; apparently the...

Maybe the table in the README.md should be auto-generated from what's deposited here?

Yes, that's an excellent start. Totally agree. I would like to try and get the dielectric constant/density thing working routinely for validation, as I presently want to do this for...

Just a quick comment to @mark-cresset on this: > Just a ping on this one - we're at a fairly advanced stage of building a force field based on openFF...

I believe ParmEd dealt with this in the "correct" AMBER way which is to actually provide bond details for water even if they aren't intended to be used. Ah yes,...

In general I don't think we want to handle free-energy-specific things, or not at the present state of the field, since these are SO dependent on the particular codebase. What...