2022_02_04 Gowers/Wagner - Clarification of OpenFE's position wrt F@H project

Meeting context

• JW – I apologize, I was in a rush and didn’t communicate how this was all coming together. I’ll do better about this in the future.

• Original message from JW:

  • Basically, my thinking is:

    • Eventually OpenFE will want to say 'hey, our protocol gives the right answers and you should use it'

    • In order to say that, OpenFE will need to have run a bunch of free energy calculations

    • In order to run a bunch of free energy calculations, OpenFE will need lots of compute power

    • This project can offer a bunch of compute power, but we want to de-risk the possibility that we'll provide it in an incompatible form for you

  • This is, of course, beneficial to us too, because benchmarking of OpenFE workflows is ALSO benchmarking of OpenFF force fields. 

• I saw you discussing some deep internal architecture stuff on Slack, but there are some huge decisions that you should probably be involved in, like “what file formats should the inputs be in? PDB? prmtop?”

More regular OpenFE/OpenFF coordination calls in the future?