diff --git a/openff/interchange/_tests/_gromacs.py b/openff/interchange/_tests/_gromacs.py index 7721db67..468430aa 100644 --- a/openff/interchange/_tests/_gromacs.py +++ b/openff/interchange/_tests/_gromacs.py @@ -14,6 +14,8 @@ def gmx_roundtrip(state: Interchange, apply_smirnoff_defaults: bool = False): get_smirnoff_defaults(periodic=True).apply(new_state) + get_gromacs_energies(state).compare(get_gromacs_energies(new_state)) + def gmx_monolithic_vs_itp(state: Interchange): with temporary_cd():