sample¶

hgana.affinity.sample(file_link, out_link, conditions={1: [0, 0.7]})¶

This function samples the bound and unbound instance of a molecule and cyclodextrin. The output, a data object, is then used to calculate the binding affinity using functions number() and time().

The data structure is a dictionary containing the counted instances over the time periods.

Parameters:	file_link : string Link to parameter file generated by PLUMED out_link : string Link to output object file conditions : dictionary, optional Dictionary conditions to check - key: [min, max]