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Sage 2.1

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Created by Lily Wang , last modified on Jun 29, 2023

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Experiment Category	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	Status OPEN: Not started IP: In progress DONE: Conclusion reached 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		Missing parameters in current force field
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	RMSD TFD DDE
	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	RMSD TFD DDE
	A + B
	C. Penalize all torsion k’s to zero		OPEN			RMSD TFD DDE
	D. Reintroduce hessian info via ICH target		OPEN Pavan Behara			RMSD TFD DDE
	E. Reduced set of optimization targets		Pavan Behara		/dfs6/pub/pbehara/fitting-exp-dfs6/iter18
3 Torsions	A. Reassess all periodicities: full reset Reassess all periodicities: add missing		OPEN		https://docs.google.com/presentation/d/1p17ZvmOxXY8fXggCN9ygplS85fQBE2dAEv8tDTUIS94/edit?usp=sharing	RMSD TFD DDE
			OPEN			RMSD TFD DDE
	B. torsion multiplicity: explicit valence torsions set		IP Jessica Maat (Deactivated)			RMSD TFD DDE
	C. Remove phase angles 90/270 from current FF
4 Impropers	A. fitting current impropers		OPEN Pavan Behara			RMSD TFD DDE
	B. finding new impropers for i4		OPEN			RMSD TFD DDE
	C. double-well functional form		IP Pavan Behara			RMSD TFD DDE
5 WBO interpolated parameters	A. Torsion for biphenyl-ortho-unsubstituted		OPEN Pavan Behara			RMSD TFD DDE
	B. Trivalent Nitrogen improper		TODO			RMSD TFD DDE
6 Angles/Bonds	A. Improved general parameters from automated-chemical-perception		IP Trevor Gokey			RMSD TFD DDE

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