Experiment Category | Step Each step requires the previous step's FF.offxml as a reference | Decision
| Status
Optionally tag people if status is in progress or done | FF.offxml Place the offxml file of the result here Only put the offxml file of the “official” fit, not the independent/exploratory test; place those in the notes | Notes/Links to background Motivation, reports, and information regarding why the step is needed | Passing Criteria Tests available to determine if step was successful
| ||||
|---|---|---|---|---|---|---|---|---|---|---|
1 Chemistry specific (from reported discrepancies) | A. Chloro compounds |
|
| |||||||
B. Vehicle set bridgehead nitrogens |
|
| ||||||||
C. Nitrogen-oxygen bonds in constrained systems (ring-like) - fails in MM |
|
| ||||||||
D. Bicyclo pentane moieties - fails in MM |
|
| ||||||||
E. Disagreement in torsion profiles | https://docs.google.com/presentation/d/1p17ZvmOxXY8fXggCN9ygplS85fQBE2dAEv8tDTUIS94/edit?usp=sharing | |||||||||
F. Missing parameters | ||||||||||
2 Changing fitting protocol | A Modifying torsion parameters to fit optimized geometries |
| /dfs6/pub/pbehara/fitting-exp-dfs6/iter0/dih_denom_included/result/optimize |
| ||||||
B. Starting from a different reference: QM estimated values |
| /dfs6/pub/pbehara/fitting-exp-dfs6/iter2/result/optimize priors are different here, may need a rerun |
| |||||||
A + B | ||||||||||
C. Penalize all torsion k’s to zero |
|
| ||||||||
D. Reintroduce hessian info via ICH target |
|
| ||||||||
E. Reduced set of optimization targets | /dfs6/pub/pbehara/fitting-exp-dfs6/iter18 | |||||||||
3 Torsions | A.
|
| https://docs.google.com/presentation/d/1p17ZvmOxXY8fXggCN9ygplS85fQBE2dAEv8tDTUIS94/edit?usp=sharing |
| ||||||
|
| |||||||||
B. torsion multiplicity: explicit valence torsions set |
|
| ||||||||
C. Remove phase angles 90/270 from current FF | ||||||||||
4 Impropers | A. fitting current impropers |
|
| |||||||
B. finding new impropers for i4 |
|
| ||||||||
C. double-well functional form |
|
| ||||||||
5 WBO interpolated parameters | A. Torsion for biphenyl-ortho-unsubstituted |
|
| |||||||
B. Trivalent Nitrogen improper |
|
| ||||||||
6 Angles/Bonds | A. Improved general parameters from automated-chemical-perception |
|
|
...