Experiment Category | Step Each step requires the previous step's FF.offxml as a reference | Decision
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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
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1 Chemistry specific (from reported discrepancies) | A. Chloro compounds |
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B. Vehicle set bridgehead nitrogens |
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C. Nitrogen-oxygen bonds in constrained systems (ring-like) - fails in MM |
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D. Bicyclo pentane moieties - fails in MM |
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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 |
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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 |
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A + B | ||||||||||
C. Penalize all torsion k’s to zero |
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D. Reintroduce hessian info via ICH target |
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E. Reduced set of optimization targets | /dfs6/pub/pbehara/fitting-exp-dfs6/iter18 | |||||||||
3 Torsions | A.
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| https://docs.google.com/presentation/d/1p17ZvmOxXY8fXggCN9ygplS85fQBE2dAEv8tDTUIS94/edit?usp=sharing |
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B. torsion multiplicity: explicit valence torsions set |
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4 Impropers | A. fitting current impropers |
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B. finding new impropers for i4 |
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C. double-well functional form |
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5 WBO interpolated parameters | A. Torsion for biphenyl-ortho-unsubstituted |
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B. Trivalent Nitrogen improper |
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6 Angles/Bonds | A. Improved general parameters from automated-chemical-perception |
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