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- Have a meeting with David and John to have talk about authorship
- PR for Jessica Maat as author
- Remove Josh Fass from author
- Figure 1 update the molecular mechanics (MM in QCA)
- WBO versus MBO check with Josh Horton if he’s done additional work
- Figure 7 consider moving to the main text from the SI
- Put the trivalent nitrogen figure into the supplementary
- conformations/chemical environment figure and standard deviation
- 2.4 write out main point “Make sure WBO can use to interpolate torsion parameters”
Tasks for Jessica:
- 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
- Include all molecules of MM versus in the SI
- Table of r2 and 95% CI and force constants SI
- 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
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