\uD83D\uDDD3 Date
\uD83D\uDC65 Participants
\uD83E\uDD45 Goals
Updates from MolSSI
New submissions
Modified submissions: SPICE sets v1.2 (pubchem sets in queue)
Throughput status
OpenFF ESP Industry Benchmark Set v1.0: ~ 60006748/56K 56054 ~12% from last week
Openff dipeptides torsiondrives v2.0: 2223/26 TD complete from 19/26 last week
SPICE DES370K Single Points Dataset v1.0 - : 323K+ from 234K+ last week ~ 93% from 67%
SPICE Dipeptides Single Points Dataset v1.2 - 11920: 12552/33K ~ 33% 37% done
User questions/issues
Science support needs
Infrastructure needs/advances
\uD83D\uDDE3 Discussion topics
Time | Item | Presenter | Notes |
|---|---|---|---|