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Add support for PythonForce in MLBaseModification's force selection
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src/fes_ml/alchemical/modifications/ml_base_modification.py

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Original file line numberDiff line numberDiff line change
@@ -57,7 +57,7 @@ def create_cv(
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# Add ML forces to the CV
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ml_forces = []
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for force_id, force in enumerate(system.getForces()):
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if force.getName() == "TorchForce":
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if force.getName() == "TorchForce" or force.getName() == "PythonForce":
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ml_forces.append((force_id, force))
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ml_vars = []

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