2025-04-02 FF fitting meeting

Participants

Passcode: T@%j5YPM

Item	Notes

Item

Notes

Updates on NAGL training set and Preequilibrated vs Simulation workflows

JR – Worth throwing away first portion of runs to see if they’ve stabilized more?
- LW – This is showing the portion of the run that gets thrown away.
- JR – Maybe throw out first portion of equilibration (?)
CC – Re: why is this molecule performing so poorly? It’s a primary amine so maybe it should exist in a mix of protonation states
- LW – Maybe, but it’s a box of pure compound (no other components), all neutral
(Inpecting properties… slide) DM – Does this seem statistically significant?
- LW – No…
- DM – So new workflow vs. old workflow …
- DM – I’d be surprised if there were a systematic effect where NAGL charges made things slower. So I think these are separate issues.