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Avoid duplicate velocity randomisation.
1 parent 5b9c319 commit 70af0fd

1 file changed

Lines changed: 1 addition & 5 deletions

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src/somd2/runner/_repex.py

Lines changed: 1 addition & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -1315,11 +1315,7 @@ def _run_block(
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# Perform a terminal flip move before dynamics if requested.
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if self._terminal_flip_sampler is not None and is_terminal_flip:
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_logger.info(f"Performing terminal flip move at {_lam_sym} = {lam:.5f}")
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if (
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self._terminal_flip_sampler.move(dynamics.context())
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and self._config.randomise_velocities
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):
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dynamics.randomise_velocities()
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self._terminal_flip_sampler.move(dynamics.context())
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_logger.info(f"Running dynamics at {_lam_sym} = {lam:.5f}")
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