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Experiment Category
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Step
Each step requires the previous step's FF.offxml as a reference
Decision
INCLUDE: The point release includes this step
SKIP: This step will be ignored or tried again later
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Status
OPEN: Not started
IP: In progress
DONE: Conclusion reached
Optionally tag people if status is in progress or done
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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
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Notes/Links to background
Motivation, reports, and information regarding why the step is needed
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Passing Criteria
Tests available to determine if step was successful
- RMSD
- TFD
- DDE
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1 Chemistry specific (from reported discrepancies)
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A. Chloro compounds
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| Status | ||
|---|---|---|
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- RMSD
- TFD
- DDE
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B. Vehicle set bridgehead nitrogens
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| Status | ||
|---|---|---|
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- RMSD
- TFD
- DDE
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C. Nitrogen-oxygen bonds in constrained systems (ring-like) - fails in MM
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| Status | ||
|---|---|---|
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- RMSD
- TFD
- DDE
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D. Bicyclo pentane moieties - fails in MM
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| Status | ||
|---|---|---|
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- RMSD
- TFD
- DDE
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E. Disagreement in torsion profiles
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https://docs.google.com/presentation/d/1p17ZvmOxXY8fXggCN9ygplS85fQBE2dAEv8tDTUIS94/edit?usp=sharing
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F. Missing parameters
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Missing parameters in current force field
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2 Changing fitting protocol
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A Modifying torsion parameters to fit optimized geometries
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| Status | ||
|---|---|---|
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/dfs6/pub/pbehara/fitting-exp-dfs6/iter0/dih_denom_included/result/optimize
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- RMSD
- TFD
- DDE
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B. Starting from a different reference: QM estimated values
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| Status | ||
|---|---|---|
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/dfs6/pub/pbehara/fitting-exp-dfs6/iter2/result/optimize
priors are different here, may need a rerun
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- RMSD
- TFD
- DDE
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A + B
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C. Penalize all torsion k’s to zero
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| Status | ||
|---|---|---|
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...
- RMSD
- TFD
- DDE
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D. Reintroduce hessian info via ICH target
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| Status | ||
|---|---|---|
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...
- RMSD
- TFD
- DDE
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E. Reduced set of optimization targets
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...
/dfs6/pub/pbehara/fitting-exp-dfs6/iter18
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3 Torsions
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A.
Reassess all periodicities: full reset
Reassess all periodicities: add missing
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| Status | ||
|---|---|---|
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https://docs.google.com/presentation/d/1p17ZvmOxXY8fXggCN9ygplS85fQBE2dAEv8tDTUIS94/edit?usp=sharing
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- RMSD
- TFD
- DDE
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| Status | ||
|---|---|---|
|
...
- RMSD
- TFD
- DDE
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B. torsion multiplicity: explicit valence torsions set
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| Status | ||
|---|---|---|
|
...
- RMSD
- TFD
- DDE
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C. Remove phase angles 90/270 from current FF
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4 Impropers
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A. fitting current impropers
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| Status | ||
|---|---|---|
|
...
- RMSD
- TFD
- DDE
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B. finding new impropers for i4
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| Status | ||
|---|---|---|
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...
- RMSD
- TFD
- DDE
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C. double-well functional form
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| Status | ||
|---|---|---|
|
...
- RMSD
- TFD
- DDE
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5 WBO interpolated parameters
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A. Torsion for biphenyl-ortho-unsubstituted
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| Status | ||
|---|---|---|
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...
- RMSD
- TFD
- DDE
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B. Trivalent Nitrogen improper
| Status | ||
|---|---|---|
|
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- RMSD
- TFD
- DDE
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6 Angles/Bonds
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A. Improved general parameters from automated-chemical-perception
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| Status | ||
|---|---|---|
|
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- RMSD
- TFD
- DDE
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This section documents experiments in improving valence parameters. The project table that used to live here has been moved to Sage 2.1 .