Page Comparison

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

• 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 ForceBalance silently overwriting toolkits methods with its own implementation to enable caching, please don’t do that or make it easy to do that.

• JDC – let’s take this discussion offline