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Commit 32af689

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Steven Ayoub
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Log the work when Lambda=0.5
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blues/integrators.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -250,7 +250,7 @@ def _add_alchemical_perturbation_step(self):
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self.endBlock()
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# Debug: Print work at move step (λ=0.5)
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self.beginIfBlock("abs(lambda - 0.5) < 0.001")
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self.beginIfBlock("lambda = 0.5")
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self.addComputeGlobal("debug_work", "Enew - Eold")
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self.endBlock()
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self.endBlock()

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