Use with GROMACS

Once an Interchange object has been constructed, the .gro and .top files can be written using Interchange.to_top and Interchange.to_gro:

interchange.to_gro("out.gro")
interchange.to_top("out.top")

An .mdp 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. nsteps and other lines should be modified to before running an MD simulation. This will write a file auto_generated.mdp:

from openff.interchange.drivers.gromacs import _write_mdp_file
_write_mdp_file(interchange)