Permeability - Calculate Auxiliary Coordinates (Optional)ΒΆ
Calculates the auxiliary coordinates and shows how the probability is distributed over them. Only support four auxiliary coordinates currently: the end-to-end distance of the molecule, the number of hydrophobic contacts between the molecule and the membrane, the number of hydrogen bonds between the molecule and the membrane, and the cosine of the angle of the molecule with respect to the lipid normal.
Promoted Parameters
in (data_source) : The dataset(s) to read records from out (dataset_out) : Output dataset to write to rerun (boolean) : Whether or not to rerun the calculations even if the result is already present on the input recordDefault: False verbosity (string) : The level of logging verbosityDefault: debugChoices: error, warning, info, debug, ddebug