Path D - Module 41: Wrapping & Unwrapping

Restoring trajectory continuity. In this module, you will unwrap atom trajectories for diffusion measurements and distinguish this operation from single-frame molecular reconstruction.

import molsysmt as msm
from molsysmt import systems
system = [systems['POPC membrane']['popc_membrane.h5msm'], systems['POPC membrane']['popc_membrane.dcd']]
unwrapped = msm.pbc.unwrap(system, selection='molecule_type=="protein"')
whole = msm.pbc.wrap_to_pbc(unwrapped, keep_covalent_bonds=True)