Crystal RMSD Floe

Category Paths

  • 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