Water Sampling FloeΒΆ

Floe samples waters around each conformer. It assumes all input conformers are of the same molecule.

Promoted Parameters

  • water_rmsd_threshold (decimal) : Water RMSD distances between simulated and reference monohydrates above threshold will be filtered away.
    Default: 2.0
  • in (data_source) : Dataset containing input monomer geometries for which we want to sample waters.
  • failure (dataset_out) : Dataset containing records with (failed) water sampling.
    Default: monohydrate_failures
  • in_ref (data_source) : Dataset containing input reference geometry.
  • energy_thresholds (string) : Energy thresholds for water re-sampling stage.
    Default: 0.0,2.5,5.0
  • num_waters_resampling (string) : Number of waters per relative energy range for water re-sampling stage.
    Default: 20,10,5
  • qm_mults_switch (boolean) : Boolean switch that controls whether multipoles need to be done on the conformers.
    Default: True
  • out (dataset_out) : Resulting dataset containing records with Phonon Frequency Spectrum, Crystal Entropy.
    Default: monohydrate
  • oxygen_oxygen_dedup_tol (decimal) : Oxygen-Oxygen deduplication Tolerance.
    Default: 0.26
  • hydrogen_hydrogen_dedup_tol (decimal) : Hydrogen-Hydrogen deduplication Tolerance.
    Default: 0.5
  • water_sampling_memory (decimal) : Memory given to the water sampling cube.
    Default: 14400 Min: 256.0 Max: 8589934592
  • force_field (string) : Force Field used in water sampling.
    Default: ieff3
    Choices: ieff2, ieff3, smirnoff
  • num_waters_per_site (integer) : Number of most diverse waters per donor/acceptor site. When zero, all waters in energy window will be kept.
    Default: 10
  • water_rmsd_switch (boolean) : When On, compares and filters sampled waters to a reference (experimental) monohydrate.
    Default: False
  • qm_mults (dataset_out) : Resulting dataset with computed QM Multipoles.
    Default: qm_mults