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Bugfix: Sampling efficiency in Widom insertion sample script #4388

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merged 2 commits into from
Nov 9, 2021

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pm-blanco
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As pointed out by @jonaslandsgesell, sampling only one particle insertion per MD step is terribly inefficient. Here I restore the inner loop in samples/widom_insertion.py to sample various particle insertion energies every time the MD integration is stopped.

@jngrad jngrad added automerge Merge with kodiak Python labels Nov 9, 2021
@kodiakhq kodiakhq bot merged commit b801493 into espressomd:python Nov 9, 2021
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