2023-09-20 FF Fitting Meeting

@Alexandra McIsaac

Open

CB on conformer filtering slide: Wondering if taking QM single points is the right thing to do here

BS: How do the fits change as you change the energy filters? Or do your filters change as the FF changes?

• Filtering is done prior to fitting

BS: DDE can be confusing if the geometry changes significantly

DM: What about the all-by-all DDE energy comparison

CBy: 2 points:

• Redundant molecules my be dominating the fit, not allowing bad molecules from being fixed

• Adding a 1 kcal/A^2 might be helpful

BS: We found it helpful to only compare energies when the optimized RMSD was less than 0.4 A

BS: Looking at a smaller set would be good to try as CBy suggested

Pavan

https://docs.google.com/presentation/d/13cr5q5NzCLih_5znZtcGUk-0ryFeaZcWblMvLN6wc4o/edit?usp=sharing

DM: Curious how many times the molecules are exercised for each param

BS: Would be interesting to look at dipole to asses the elec. contribution