Irfan Alibay

From today's call: to be discussed in an upcoming power hour.

Support for the HIP platform would be nice, however I would warn that it definitely needs validation prior to use. Untested platforms tend to be prone to odd behaviour in...

@HiteSit - we need to discuss this internally first, but the requirement here would be mostly to run a suitably large set of alchemical simulations to verify that the results...

@HiteSit - I'm re-opening this issue if it's ok, there definitely needs to be some kind of update to our compute platform selection to allow for HIP. My question was...

Thanks @mattwthompson. We could/should add it to this PR: https://github.com/OpenFreeEnergy/openfe/pull/673, unfortunately it didn't make it into 1.0, but the ability to use the wider set of inputs from addSolvent alongside...

Sounds like a good idea to me!

I'm really not sure how 0.13 handles things like NAGL - it might be best not to go below 0.14 if we can avoid it.

Re-opening as incomplete: see https://github.com/OpenFreeEnergy/openfe/blob/main/docs/guide/protocols/absolutesolvation.rst?plain=1#L78

@amin-sagar, thanks for your question. Unfortunately at this time, treating an alchemical peptide with an appropriate protein force field is not be feasible. You could treat it as a small...

So I _think_ we can use espaloma for the small molecule, so you could have your peptide be parameterized with this and have the protein prepped with whichever AMBER FF...