restraints¶

hgana.extract.restraints(file_link, out_link='restraints.top', conditions={1: [0.0, 0.7]}, atom_list={'A': 148, 'B': 150, 'C': 151, 'a': 22, 'b': 85, 'c': 127})¶

Extract restraints for decoupling simulations of the specified state within a specific error.

Parameters:	file_link : string File link to COLVAR file out_link : string, optional Link to output folder conditions : dictionary, optional Dictionary conditions to check - key: [min, max] optional : dictionary, optional Atom ids for the sampled atoms in the COLVAR file as described by Boresch and Karplus
Returns:	restraints : dictionary dictionary containing the restraints with names and values