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1 parent 963f10b commit 027e69aCopy full SHA for 027e69a
src/ghostly/_ghostly.py
@@ -877,14 +877,13 @@ def _triple(
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import sire.morph as _morph
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from sire.units import radian as _radian
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- # Link properties to the appropriate end state.
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- if is_lambda1:
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- min_mol = _morph.link_to_perturbed(mol)
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- else:
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- min_mol = _morph.link_to_reference(mol)
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-
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# Minimise the molecule.
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- minimiser = min_mol.minimisation(constraint="none", platform="cpu")
+ min_mol = _morph.link_to_reference(mol)
+ minimiser = min_mol.minimisation(
+ lambda_value=1.0 if is_lambda1 else 0.0,
+ constraint="none",
+ platform="cpu",
+ )
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minimiser.run()
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# Commit the changes.
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