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: ieff3Choices: 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