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Action items

•  Experiment 3: Amide experiment Jessica Maat (Deactivated)
•  Review placement, and redundancy of parameters in iteration 5 (openff-1.3.0-tig-3.0), esp. closeness of parameters TIG* with t70-b,c,d - Jessica Maat (Deactivated)high priority
•  Review placement- check more general parameters are placed below a more specific parameter Jessica Maat (Deactivated)
•  Remove t70d, check if there are overlaps with t70* with any TIG*, add sulfur to TIG1c
•  Changed TIG1c from [*:1]~[#6X3:2](=[#8X1])~[#7X3,#7X2-1:3]~[*:4] to [*:1]~[#6X3:2](=[#8X1,#16X1])~[#7X3,#7X2-1:3]~[*:4], verify this change is correct with Pavan Behara
•  Create iteration 6
•  Do an initial fit with iteration 5(or 6) FF with Trevor's Help Pavan Behara
•  Check parameter coverage by incrementing datasets from Gen 2 sets (Gen 2 are used for fitting Parsley), suggest datasets for fitting - Pavan Behara
•  Pre-process datasets to tag molecules that overlap with Lim-Mobley_Benchmarking_set - Pavan Behara
•  Check params with negative slope (4, 5b) or possibility to split (6,7):
  Outcome: The range of wbo values these parameters have in the plots is 0.2, so it is difficult to ascertain any specific behavior now. There doesn’t seem to be any chemical series that can separate them into more child parameters
•  TIG4, TIG5b Pavan Behara
•  TIG6, TIG7 Jessica Maat (Deactivated)
•  Pass FFs and targets to Trevor
•  Provide another FF to TG by splitting the interpolated params to single, aromatic, double bonded general torsion terms Pavan Behara
•  Analyze the outcome of the initial fits after getting back new FF from Trevor Pavan Behara
•  Plot QM Vs MM
•  Redo plots with MM_torsions vs WBO
•  Parameter specific gradients from Trevor’s work?
•  Plot the residuals (QM - MM_intrinsic_torsion), instead of current analysis solely done with QM data. - Jessica Maat (Deactivated)
•  David DotsonPavan Behara Helping with the MM torsion barriers
•  David DotsonPavan Behara Check in at 11 am
•  Jeffrey WagnerJoshua HortonPavan Behara check in after ff-release call on MM intrinsic torsion
•  Fitting series of new interpolated torsion to a bunch of molecules with as much data in the plots as possible Pavan BeharaTrevor Gokey
•  Refit just tig parameters, see if fitting only TIG parameters improve FF
•  By molecule fit, look at forcebalance repoJessica Maat (Deactivated)
•  Use ForceBalance to fit TIG0 for a single molecule/torsion profile with Parsley + TIG0
•  Pick a molecule
•  Prep FFXML file for FB
•  Prep targets for FB
•  run FB
•  Evaluate results: Check objective function before and after
•  Evaluate results: check torsion profile before and after and compare to QM
•  Iterate over many molecules and fit new TIG0 for each, storing k values by molecule (with sub-tasks
•  pick molecules to iterate over
•  iterate and fit using FB
•  evaluate results for each
•  Generate new plot of k vs WBO, where now we plot k from the fits out of TIG0
•  Only include molecules without strong steric clashes (LJ) in this analysis
•  break out molecules by TIGn parameter which WOULD be applied (even though all k values come from TIG0)
•  Repeat experiment [*:1]~[#6X3:2]~[#7:3]~[*:4]
•  Splitting parameters based on K versus WBO
•  Generate unique smirks pattern for torsion

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