2025-05-27 FF fitting meeting

Open

Slide 8

• JC – What about sulfite, where one of the Os were a C? Then you could still have a negative charge, but it may be covered by this parameter…

  • LW – Would it be symmetric if there were a carbon? I’ll check the data that we have

• JW: If the issue is that this free sulfate has difference geometry, are we targeting the free ion only or also the functional group?

  • LW: Both should be symmetric, and this new parameter will take care of that.

• DM: So you’re adding a generic 4 member ring angle for the case where one atom is not a carbon?

  • LW: Yes

• DM: (Slide 14) Are we sure than our dataset has a high enough resolution to detect the multiple peaks that have been reported for espaloma?

  • LW: I don’t think so, but it’s also outside of our scope for now, we will revisit.

• DM: (Slide 15) If the regularization is changed by a factor of 5 will we see a meaningful influence. What if you allowed the bond parameters to move where it wanted?

  • LW: It could be interesting to remove regularization for that bond, I can set something up to try that, but loosening the regularization by this amount is a starting point.