Page Comparison

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Separability of required workflow components will allow for parallelism in development activity. The

• Status
  colour Red title dev

  will require the most development, and so should be prioritized.

• Status
  colour Yellow title dev

  may require some development.

• Status
  colour Green title dev

  has a well-known and heavily-used software pathway.

1. Identifier assignment

   Status
   colour Yellow title dev

   • new, include in benchmarking library

2. Conformer generation (~10 conformers per molecule)

   Status
   colour Green title dev

   • openff-toolkit{rdkit}

3. Parameterization of molecules

   Status
   colour Green title dev

   • openff-toolkit{rdkit}

4. FF coverage report

   Status
   colour Yellow title dev

   • Reach out to Trevor, Jessica, Pavan for existing implementations

   • QCSubmit can give a list of all parameters used; doesn’t do counts currently, but could be made to

     • we’ll want counts, as this is richer information and allows us to prioritize coverage gaps

5. Energy minimization with Psi4 (QM), OpenMM (MM)

   Status
   colour Red title dev

   • multiple options

     • QCSubmit->QCFractal(->QCEngine->GeomeTRIC->QCEngine->Psi4/OpenMM)

       • this path allows easier extension to torsiondrives; not directly possible without significant development work with other paths

       • orchestration mostly solved in this path compared to the others

     • QCEngine->GeomeTRIC->QCEngine->Psi4/OpenMM

     • GeomeTRIC->QCEngine->Psi4/OpenMM

   • each option requires different considerations for deployment on queueing systems

     • simpler in terms of components may require additional development for deployment

6. Analysis and report generation

   Status
   colour Red title dev

   • can use components from benchmarkff; need to extract and fold into benchmarking library

   • no matter the approach chosen for optimizations in (5), we will need extraction tooling for flat file output, reports

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