Participants
PB: Updates on the sterics and fits comparison.
DLM:
Here, the difference in QM and MM is coming from the steric clash between oxygen and a proton. There are many more down the list that have similar steric clashes.
DLM: First of all we want to have a filter in our analysis to weed out the in-ring torsions. Reg. sterics, the difference in peaks of MM and QM are the result of strong sterics and we want to avoid them in future fitting cases. Change the threshold value from current value of 8 kcal/mol, go down to 6 or 4 and check whether the molecules have strong steric effect or not.
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: 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?
DLM: Basic question here is whether the trends (or slopes) we get with the by-molecule kval-wbo plots are the same as QM barriers Vs wbo plots of PB or at least some similarity with those. Our analysis is now based on these QM plot trends since this is the only data we have now, and these may not hold true and we have to look back and check whether our current splitting of parameters and chemical series makes sense. So this is a validation on whether we are going in the right direction. Since there are four torsions involved we may have a scaling factor of 4, or JM can plot both the data on the same plot with a primary and secondary y-axis having different scales, so that we don’t have to worry about the scaling.
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