/
2025.10.29 Cole Lab Check-In (Aus) Meeting Notes

2025.10.29 Cole Lab Check-In (Aus) Meeting Notes

Participants

  • @Finlay Clark

  • @Daniel Cole

  • @Lily Wang

  • @Jasmin Güven

  • Niels Maeder

 

Slides

 

NM Compatibility of NAGL/ DASH Charges: nm-nagl-dash-charges-251029.pptx

FC Bespoke Fitting: https://newcastle-my.sharepoint.com/:p:/g/personal/nfc78_newcastle_ac_uk/ER2b25h9xA5HvnzfuAphaj8BPZptBRkk8QnNtuhb41KwWA?e=CWsLmI

Discussion topics

Item

Presenter

Notes

Item

Presenter

Notes

 

 

  • DC: Espaloma discussion - they seem to planning to spend lots of time on espaloma rather than NAGL – unsure if this makes sense.

  • LW: Looking back, many things I regret with NAGL, so new code may make sense.

Compatibility of NAGL/ DASH Set AM1BCC Charges

NM

  • Inconsistencies between OpenEye ELF10 and Ambertools AM1BCC

  • Would be nice to combine DASH and NAGL AM1BCC training sets.

  • LW: Looked into this. Need to double check, but think it comes down to systematic difference between BCCs. Conjugated ring N BCC one of the examples where there was systematic difference.

Bespoke fitting progress

FC