General updates | MT – I’ll have to run at 30 past MT – As manager, I’m asking who is responsible for determining what I develop in interchange MT – As tech lead, how much do you care about our infrastructure working with SMIRNOFF FFs vs. AMBER ffs JW – In-spec SMIRNOFF = 10, SMIRNOFF plugins = 8, AMBER stuff = 6 or 7. MT – Asking because I need to check on current priorities, this is in line with what I thought. JW – I’d be interested in a longer chat about new plugin interface - What it looks like, how closely intertwined with Interchange internals it needs to be. MT – Could make for a longer conversation. There’s a design choice between “I provide a lot of automagic but it generally requires my involvement to make stuff”, and “the user has to write a method that produces an iterable of OMM forces”. Right now I have it set up kinda like the former, where the plugin doesn’t directly call OpenMM constructors, but Interchange handles it. I kinda like this approach, because for really tricky things the SMIRNOFF plugin will be able to directly make the OMM Forces, but for simpler cases they can lean on automagic. JW – Calendar-wise, do you have a sense of where you want to get Interchange plugins to, and how many months it would take? MT – For the upcoming release, I want to have a beta period for two weeks, and then two weeks of RC period. This will give a total of ~1 month of notice. To complete the migration, I’ll need to rebuild the existing SMIRNOFF plugins in the new format, and I have it in a format where it can be easily schlepped to an external smirnoff-plugins like repo. MT – After I’ve migrated the plugins, the only thing that will be left is GBSA/JSetiadi stuff, and anything AHogan is doing. JW – Nice, I’d be happy to help with the GBSA implementation.
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