2026.01.14 Cole Lab Check-In Meeting Notes

2026.01.14 Cole Lab Check-In Meeting Notes

Participants

  • @Finlay Clark

  • @Daniel Cole

  • Bill Swope

  • Julia Rice

  • @Pavan Behara

  • @David Mobley

  • Alice Allen

Slides

https://newcastle-my.sharepoint.com/:p:/g/personal/nfc78_newcastle_ac_uk/IQAvAUFsM3SRRqShfQiNYgYYATgkd3knNb8I9HFgBNZ64Iw?e=efwPGs

Discussion topics

Item

Presenter

Notes

Item

Presenter

Notes

Bespoke fitting progress

FC

  • AA: What happens to the distributions of energies when you minimise

    • FC: Massively shrinks, but still retain configurations where the MM FF gives incorrectly high repulsive energies

  • PB: Could you explain minimisation example?

    • DC: If you don’t perform MLP minimisation, you never teach the MM FF to correct for over-repulsive LJ