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Fix softcore_form kwarg and use native SOMD2 decoupling schedule #21

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Merged
lohedges merged 1 commit into from
May 26, 2026
Merged

Fix softcore_form kwarg and use native SOMD2 decoupling schedule #21

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30 changes: 2 additions & 28 deletions src/loch/_utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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,
)
Expand All @@ -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)
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