Acceptable Closeness of Fit Between Fit and QM-MM1

[CallumFrEllis]

Hi Poltype2 Team,

I have used Poltype2 to parameterise a molecule (n-alpha acetyl methyl ester glutamine) to run some AMOEBA simulations using Tinker-hp and wondered if I could get another opinion on acceptable closeness of fit of a particular dihedral angle.

All of the other energies and fits are very close to QM values which is great but there is one backbone dihedral that is around 1kcal off the QM result at the minima, picture below. Is this an acceptable difference? I haven't quite got a feel for whether this is going to cause major issues, it doesn't appear to be any worse than the example OPENME graph given at the bottom of the output files github section.

Thanks in advance for anyone's input.

Best wishes,

Callum