Path D - Module 42: Molecular Mechanics (Energies)

Calculate the energy of an ion inside the selectivity filter. In this module, you will learn to use potential energy to profile ion permeation.

import molsysmt as msm
molsys = msm.convert('pdb:1K4C', to_form='molsysmt.MolSys')
msm.build.add_missing_hydrogens(molsys)
energy = msm.molecular_mechanics.get_potential_energy(molsys)