Path C - Module 48: Scalability & Heavy Trajectories

Process microsecond-scale drug simulations. In this module, you will learn to use Iterators for high-throughput binding analysis.

import molsysmt as msm
from molsysmt import systems
villin = [systems['chicken villin HP35']['traj_chicken_villin_HP35_solvated.h5msm'], systems['chicken villin HP35']['traj_chicken_villin_HP35_solvated.dcd']]
it = msm.Iterator(villin, chunk=10, coordinates=True)
print("Iterator ready.")