Use with LAMMPS
An Interchange
object can be writtent to a LAMMPS data file with Interchange.to_lammps()
interchange.to_lammps('data.lmp')
An input file with settings inferred from data in the Interchange
object can also be written.
Note that this file will only run a single-point energy calculaqtion. run
and other commands
should be modified to before running an MD simulation. This will write a file run.inp
:
from openff.interchange.drivers.gromacs import _write_mdp_file
_write_lammps_input(interchange, "run.inp")