Page Comparison

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