Crystal RMSD Floe

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

• Solution-based/Formulation

• Role-based/Formulation Scientist

• Product-based/Crystal Structure Prediction

• Task-based/Crystal Structure Prediction

Description

Crystal RMSD Floe compares a reference crystal structure(s) to a number of fit ones. Structures assumed to be CIF strings on the records. Output contains conformation and crystal RMSD comparisons.

Promoted Parameters

Title in user interface (promoted name)

• Maximum cluster size for RMSD calculation (crystal_rmsd_N) type: integer: Number of molecules in the cluster to represent the crystal geometry.

  Default: 20
• RMSD tolerance (crystal_rmsd_dedup_tolerance) type: decimal: RMSD tolerance for defining a duplicate. Please use values in the range 0.2…5.0A.

  Default: 0.5 , Min: 0.2, Max: 5.0
• Crystal RMSD failures (failure) type: dataset_out: Failures of Crystal RMSD deduplication.

  Default: failure
• Fit Crystal Structures (in_fit) type: data_source: Input Dataset containing fit cif files.
• Reference Crystal Structures (in_ref) type: data_source: Input Dataset containing reference cif files.
• Output Dataset with Crystal RMSD comparisons. (out) type: dataset_out: Resulting Dataset containing Crystal RMSD deduplication information.

  Default: crystal_rmsd_compared