Python API

prepmd is also accessible via a Python API:

from prepmd.add_modeller_license import setup_license

setup_license("<your license key>")  # only needs to be done once

from prepmd.prep import prep

prep("6xov", "6xov.cif", "working_dir")

from prepmd.run import run

run("6xov.cif", traj_out="traj.xtc")