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 record
    Default: False
  • verbosity (string) : The level of logging verbosity
    Default: debug
    Choices: error, warning, info, debug, ddebug