diff --git a/src/loch/_utils.py b/src/loch/_utils.py index 2da9cbd..5f6fe85 100644 --- a/src/loch/_utils.py +++ b/src/loch/_utils.py @@ -161,7 +161,8 @@ def excess_chemical_potential( runtime=runtime, timestep="2 fs", h_mass_factor=1, - soft_core_form="beutler", + lambda_schedule="decouple", + softcore_form="beutler", use_dispersion_correction=use_dispersion_correction, output_directory=work_dir, ) @@ -181,33 +182,6 @@ def excess_chemical_potential( system.update(mol) system = sr.morph.link_to_reference(system) - # Get the lambda schedule from the molecule. - s = mol.property("schedule") - - # Avoid scaling kappa during decouple stage. - s.set_equation(stage="decouple", lever="kappa", force="ghost/ghost", equation=0) - s.set_equation(stage="decouple", lever="kappa", force="ghost-14", equation=0) - - # Add new discharging stage. - s.set_equation(stage="decouple", lever="charge", equation=s.final()) - s.prepend_stage("decharge", s.initial()) - s.set_equation( - stage="decharge", - lever="charge", - equation=s.lam() * s.final() + s.initial() * (1 - s.lam()), - ) - s.set_equation(stage="decharge", force="ghost/ghost", equation=s.initial()) - s.set_equation(stage="decharge", force="ghost-14", equation=s.initial()) - s.set_equation( - stage="decharge", lever="kappa", force="ghost/ghost", equation=-s.lam() + 1 - ) - s.set_equation( - stage="decharge", lever="kappa", force="ghost-14", equation=-s.lam() + 1 - ) - - # Update the schedule in the configuration. - config.lambda_schedule = s - # Set up the runner. try: runner = Runner(system, config)