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Item | Presenter | Notes |
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General updates | Jeffrey Wagner | JW, start recording Lily Wang is now acting FF lead. Working on US visa but will be in Australia for a few months, so general availability will be afternoon (starting at 2 or 3 PM US Pacific). Only 80% employed so will only regularly be available Mon-Thurs (Americas), though will attend meetings outside of these hours and on Friday if she’s involved in scheduling. Reminder that the annual meeting is on June 28 from 8-10 AM US Pacific, see OpenFF calendar. Interchange adoption is moving forward JW became approver in place of SB, “Part 1” is likely to be accepted this week. The final issue is that <1% of molecules sporadically get different partial charges, this seems to be run-to-run variation.
New releases of Evaluator, merging up some old PRs - Thanks Jeff S, Jake A, Matt T, Simon B, Owen M for the updates! Additional clarification going into BespokeFit docs based on user feedback. We have a very active user in the UK (“smoking duck person”) Industry benchmarking paper has a new draft ready for review. See the #benchmarks-partners channel OpenFF Toolkit pre-alpha now loads PDBs faster, is temporarily incompatible with OpenEye for PDB loading (hope to fix this ASAP!)
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Analysis of crystal observables | Chapin Cavender | |
Update on LJ optimization techniques
| Owen Madin
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