Writing HDF5 Trajectories

Writing narupatools HDF5 trajectories to file is simple.

from narupatools.ase.openmm import ASEOpenMMDynamics
from narupatools.frame.hdf5 import add_hdf5_writer

dynamics = ASEOpenMMDynamics.from_xml_file("neuraminidase.xml")

# Add the writer
writer = add_hdf5_writer(dynamics, filename="mytraj.h5", title="My Trajectory")

dynamics.run(100)

# Close the writer
writer.close()

See add_hdf5_writer() for more information.