Sage 2.1
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 RMSD TFD DDE |
|---|---|---|---|---|---|---|
1 Chemistry specific (from reported discrepancies) | A. Chloro compounds | OPEN @Pavan Behara |
|
| RMSD TFD DDE | |
B. Vehicle set bridgehead nitrogens | IP @Pavan Behara |
|
| RMSD TFD DDE | ||
C. Nitrogen-oxygen bonds in constrained systems (ring-like) - fails in MM | IP @Pavan Behara |
|
| RMSD TFD DDE | ||
D. Bicyclo pentane moieties - fails in MM | open @Pavan Behara |
|
| RMSD TFD DDE | ||
| E. Disagreement in torsion profiles |
|
|
| https://docs.google.com/presentation/d/1p17ZvmOxXY8fXggCN9ygplS85fQBE2dAEv8tDTUIS94/edit?usp=sharing |
|
| F. Missing parameters |
| https://openforcefield.atlassian.net/wiki/spaces/FF/pages/2313977868 |
|
|
|
2 Changing fitting protocol | A Modifying torsion parameters to fit optimized geometries | IP @Pavan Behara |
| /dfs6/pub/pbehara/fitting-exp-dfs6/iter0/dih_denom_included/result/optimize | ||
B. Starting from a different reference: QM estimated values | OPEN @Pavan Behara |
| /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 | OPEN |
|
| |||
D. Reintroduce hessian info via ICH target | OPEN @Pavan Behara |
|
| |||
| E. Reduced set of optimization targets |
| @Pavan Behara |
| /dfs6/pub/pbehara/fitting-exp-dfs6/iter18 |
|
3 Torsions | A.
| OPEN |
| https://docs.google.com/presentation/d/1p17ZvmOxXY8fXggCN9ygplS85fQBE2dAEv8tDTUIS94/edit?usp=sharing | ||
OPEN |
|
| ||||
B. torsion multiplicity: explicit valence torsions set | IP @Jessica Maat (Deactivated) |
|
| |||
| C. Remove phase angles 90/270 from current FF |
|
|
|
|
|
4 Impropers | A. fitting current impropers | OPEN @Pavan Behara |
|
| ||
B. finding new impropers for i4 | OPEN |
|
| |||
C. double-well functional form | IP @Pavan Behara |
|
| |||
5 WBO interpolated parameters | A. Torsion for biphenyl-ortho-unsubstituted | OPEN @Pavan Behara |
|
| ||
| B. Trivalent Nitrogen improper | TODO
|
|
| ||
6 Angles/Bonds | A. Improved general parameters from automated-chemical-perception | IP @Trevor Gokey |
|
|
Benchmarks/Tests