2026.01.14 Cole Lab Check-In Meeting 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