/
2021-11-03 Thompson/Wagner Check in

2021-11-03 Thompson/Wagner Check in

Participants

  • @Matt Thompson

  • @Jeffrey Wagner

Discussion topics

Item

Notes

Item

Notes

General updates

  • JW – Sped up biopolymer stuff, had accidentally introduced performance regression.

  • JW – working on ff14sb parameter deduplication, release coming when I have a bit more hands-on time. Cuts out 20-25% of each section.

    • JW – Also made ff14sb_off_impropers variant stop being broken (switched :2s to :3s )

    • MT – How much do we trust this? You had two blockers before: 1) the impropers having the wrong connectivity for the OFF toolkit and 2) uncertainty about the accuracy. Are both of these removed?

    • JW – 1 is now removed. I’m still not super certain about the accuracy and I wouldn’t use it for published work, but it should be sufficient for our infrastructure testing and as a starting point for Rosemary. And if people do want to use it for published work, it’s got a version number, so at least bugs will be tracked.

    • JW – I’ll cut the fixed ff14sb release hopefully by Friday night.

  •  

Project planning

PR/Issue clearance

  •  

 

 

Action items

Decisions