Path C - Module 41: Wrapping & Unwrapping

If your drug diffuses out of the box, it will appear on the other side. In this module, you will learn to keep your protease complex continuous and centered using MolSysMT.

import molsysmt as msm
molsys = msm.convert(msm.systems['pentalanine']['traj_pentalanine.h5msm'], to_form='molsysmt.MolSys')
unwrapped = msm.pbc.unwrap(molsys, selection='molecule_type=="peptide"')
whole = msm.pbc.wrap_to_pbc(unwrapped, keep_covalent_bonds=True)
print("Temporal continuity and single-frame molecular reconstruction were applied separately.")