Irfan Alibay

Results 472 comments of Irfan Alibay
trafficstars

I'm closing this as stale / not planned - the likelihood is that any interchange use will be some kind of update to whatever we do with openmmforcefields or pontibus.

Assuming the QA tests you're running on 8.1.1 + openff 0.15.x come back positive this looks like a good idea to me!

Closing as completed - we should reopen this issue when we consider off tk 0.17

@pbuslaev Thanks for opening up this issue. Short answer: unfortunately we do not have a defined way to specifically handle an explicit `SolventComponent`, but some of the things you propose...

@pbuslaev - `Component`s don't hold anything as fancy as FF information. Our current approach to providing custom FF is through what is implemented here: https://github.com/openmm/openmmforcefields/pull/288 If you pass your ffxml...

> If we have a util function that has an openmm dep, I think it belongs in openmmtools I think there's a limit to what you can stuff in openmmtools...

I believe everything I'm proposing to move either depends on `gufe`, `openmmtools`, or `openmmforcefields`

Yeah it's a bit of an odd one - the way get_components currently work is very Protocol specific (particularly the expectation that ProteinComponent is a single component). I think there's...

We've been lacking on getting duecredit up and going, I'm so sorry about that. Let me see if I can get at least a PR up this afternoon.