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)