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\uD83D\uDDD3 Date

\uD83D\uDC65 Participants

\uD83D\uDDE3 Discussion topics

Item

Presenter

Notes

Force field roadmap

LW

  • LW – slides uploaded

  • LW – There will be an LJ re-fit for Rosemary and it will be standard going forward

  • LW – fo

    • The current plan is to re-fit BCCs and virtual sites for Thyme, in the following order:

      • re-fit BCCs to HF/6-31G* electric fields or ESPs (EFs having shown more promise)

      • also fit virtual sites to HF/6-31G*

      • re-fit LJs

      • eventually/potentially fit to different levels of theory, e.g. the QMug dataset has a lot of wavefunction data at ωB97X-D/def2-SVP

✅ Action items

⤴ Decisions

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