diff --git a/feflow/protocols/nonequilibrium_cycling.py b/feflow/protocols/nonequilibrium_cycling.py index ee908a5..215d694 100644 --- a/feflow/protocols/nonequilibrium_cycling.py +++ b/feflow/protocols/nonequilibrium_cycling.py @@ -148,6 +148,7 @@ def _execute(self, ctx, *, state_a, state_b, mapping, settings, **inputs): forcefield_settings = settings.forcefield_settings thermodynamic_settings = settings.thermo_settings system_settings = settings.system_settings + integrator_settings = settings.integrator_settings # handle cache for system generator if settings.forcefield_cache is not None: @@ -158,6 +159,7 @@ def _execute(self, ctx, *, state_a, state_b, mapping, settings, **inputs): system_generator = system_creation.get_system_generator( forcefield_settings=forcefield_settings, thermo_settings=thermodynamic_settings, + integrator_settings=integrator_settings, system_settings=system_settings, cache=ffcache, has_solvent=solvent_a is not None,