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PB: For the MM comparisons, something similar to release-1 BM (suggested by Jeff and Simon in core-devs meeting) where we can make a table of absolute QM vs MM relative energies differences averaged over conformers and check the torsion profiles.
JM: Which datasets did you use to check for steric effects?
PB: The 14 datasets currently being used for fits, listed here
JM: Did you have trouble making targets for different datasets?
PB: Yeah, I have the same trouble as you with missing datapoints Ben mentioned. I am currently using TG’s targets from the fits. You can use those or place a try, except statement where this error is occurring so that you can skip the points that give errors and continue looping over other points.
JM: Why are we fitting to in-ring torsions?
DLM: Ideally we should not, but there are cases where we want to do that if there is some buckling we want to account for, which are usually handled by impropers. …….
JM: I am currently making progress on the k-val Vs wbo plots, will look into adding more data. So this analysis goes towards wbo interpolation?
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