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- Add slope intercept and errors for the interpolated parameter torsion barrier versus WBO plot Jessica Maat (Deactivated) Part A
- Table SMIRKS patters for the torsion types force constant, r2 and 95% CI
- Second figure: 9 subplots, represent one molecule per cluster
- Table for the interpolated parameters - slopes, intercept (maybe), error
- Table for the interpolated force constant for all of the molecules (in SI)
- Evaluation of how good the MM fits are
- Part B. MM versus QM for a few molecules, example from figure A, and one or two more molecules
- SI Include all molecules of MM versus QM in the
- SI Table of r2 and 95% CI and force constants
- Write detailed outline of the section 2.4
- Add figures with captions
- Inkscape for .svg files, open source illustrator, or powerpoint, or keynote
- Compile the paper with Manubot
Table smarts patterns for the torsion types for the substituted phenyl rings
Statistics of the fits, RMSE
Trend line for the molecules
QM, MM and final MM. 3x3 matrix
perform fitting experiment with only substituted phenyl dataset