Path D - Module 43: Energy Minimization

Relax the channel-lipid interface. In this module, you will learn to optimize huge membrane systems using MolSysMT.

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