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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

                        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

                                    Benchmarks/Tests

                                    • No labels