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Date

30 Jun

Participants

  • 15

Goals

  • Keep the team up to date with recent plans, decisions, events, etc.

Discussion topics

Item

Presenter

Notes

What’s going on in OpenFF management parts

Karmen Condic-Jurkic

  • Website / OpenFF LinkedIn page

    • Forum? Like https://www.discourse.org/

    • DD – Support through stackoverflow?

    • MT – Gitter?

    • JW – what problem how we are trying to solve? Coding and scientific areas?

    • JD – What are the problems we are trying to solve? How to grow user base? How to provide support?

    • MS – How do we record problems solved for the future records

    • JW – Github issues tracker solves all these problems, but is potentially less inviting.

    • JDC – Is there a way to widen the topic?

    • MKG – What about LiveComs?

    • JDC – MolSSI and LiveCOMS could work

    • MS – If we do something of a wider scope, maybe we would be able to get on stackoverflow/stackexchange. Perhaps we could bring enough people to colonize it: https://chemistry.stackexchange.com/questions/tagged/computational-chemistry. Talked to a few people how to make LiveCOMS as a part of teaching and this might be something of interest.

    • MT – My worry is that the login barrier might deter some users from asking useful questions.

    • JD – instrumentation of software for user tracking (how many downloads, etc)

    • JW – I’m still skeptical about it, but I worry we might end up in trouble with pharma.

    • DD – https://matthewrocklin.com/blog/2019/02/28/slack-github

  • QM person search

  • Funding support for Y3

  • Setting up an independent organization around OpenFF

New OpenFF Toolkit release

Jeffrey Wagner

Action items

  •  

...

  • omnia is broken for a little while

  • TG – how will this charge assignment method work with virtual sites? They’ll have to play nicely, I assume.

  • JW – the virtual sites should be applied after the initial set of charges have been applied to all atoms

  • JDC – we’ll use virtual sites only to offset some charges, we won’t really fit ESP to multiple sites

  • .. missing FB fitting part of the conversation

  • JDC – does the toolkit do any caching on its own?

  • JW – no, we just do some “dirty caching” in FB, which Yudong implemented and I maintain because it’s necessary at the moment

  • SB – I had a problem with ?, please don’t do that

  • JDC – let’s take this discussion offline