Path D - Module 38: Advanced H-Bond Algorithms

Use Luzar-Chandler criteria to study the hydration inside the narrowest part of the channel pore.

import molsysmt as msm
molsys = msm.convert('pdb:1K4C', to_form='molsysmt.MolSys')
msm.build.add_missing_hydrogens(molsys)
lc = msm.hbonds.get_luzard_chandler_hbonds(molsys, selection='atom_name=="K"', selection_2='molecule_type=="water"')