Path D - Module 30: Geometrical Measurements

In an ion channel, the most important geometric feature is the Pore Radius. In this module, you will learn to measure the distance between the center of the pore and the atoms of the selectivity filter.

import molsysmt as msm
molsys = msm.convert('pdb:1K4C', to_form='molsysmt.MolSys')
# Measure distance of a potassium ion to the filter backbone oxygen
dist = msm.get_distances(molsys, selection='group_id==75 and atom_name=="O"', selection_2='atom_name=="K"')