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openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields
MIT License
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Workflow Component : Analysis and report generation #13

Open dotsdl opened 3 years ago

dotsdl commented 3 years ago

Outputs produced in Energy minimization with Psi4 (QM), OpenMM (MM) #12 should be directly consumable via an entry-point in openff.benchmark.geometry_optimization. We need the following included for each ID from Identifier assignment #8:

  1. Relative energies (E_MM - E_QM)
  2. Geometry comparison (RMSD or TFD, MM vs. QM)

Existing implementations should be drawn from benchmarkff. Where implementations are dependent on OpenEye Toolkit, alternatives must be put in place.

dotsdl commented 3 years ago

Note for outputs from #12: inputs to this step should SDF files with absolute energies given as SDF tags (key-value); make it a string. Should be "<number> <unit>".