SB: Since Sage release there are two paths I’ve been working on
GCN charge models
Vsites
SB: Been building infrastructure along with TG and we have data for a month now. We’re at the point where I started doing fits and trying to answer science questions and my contract ends by end of this month and next science lead may take it or not, depending on the directions they want to take.
CB: Thank you for your work and I am sorry if I sounded apprehensive in the ad-board meeting. I want to make a case for prioritizing it. It’s not a low hanging fruit as I thought.
SB: Still in the phase of finding bugs and improving fits. It’s not quite there yet.
CB: I have to give my scientific input at a strategic level. Compared to graph convolutional charges this should’ve been prioritized?
SB: There is a lot of shared utility between these two infrastructure wise, and both the tasks can be carried out asynchronously.
CB: Mostly on drug discovery side I have seen slides similar to Diego’s on small teams multitasking a lot and we have to figure out what’s the critical path, and how to strategize.
Charge models wise we already have a good model, improving it is good but not so essential
OpenFF work with OpenFE might be out of scope for OpenFF
Vsites wise I think there is benefit
SB: I completely agree.
CB: Is it still actionable? Can we still work on vsites without affecting other efforts?
SB: Yeah. Having Diego helps in communicating well, Jeff and I are wearing so many hats and handling lot of things. We recognize the priorities it’s just a bandwidth issue.
….. check recording for rest of the discussion on
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