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Use correct lamba value when minimising. [ref OpenBioSim/cresset#63]
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src/ghostly/_ghostly.py

Lines changed: 6 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -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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# Minimise the molecule.
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minimiser = min_mol.minimisation(constraint="none", platform="cpu")
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min_mol = _morph.link_to_reference(mol)
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minimiser = min_mol.minimisation(
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lambda_value=1.0 if is_lambda1 else 0.0,
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constraint="none",
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platform="cpu",
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)
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minimiser.run()
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# Commit the changes.

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