Path C - Module 43: Energy Minimization

Relax the drug-pocket interface to resolve steric clashes. In this module, you will learn to perform a local minimization using the MolSysMT API.

import molsysmt as msm
molsys = msm.convert('pdb:6LU7', to_form='molsysmt.MolSys')
msm.build.add_missing_hydrogens(molsys)
msm.molecular_mechanics.potential_energy_minimization(molsys)
print("System relaxed.")