How do you decide when a molecular simulation is converged enough to publish?

Created byJarrod Kanizay AvatarJarrod KanizayMolecular Physics

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I keep running into the same problem where reviewers ask for more sampling or a longer trajectory, but there is no clear rule for when a simulation is converged.

I usually rely on a few observables stabilizing plus a block averaging check, but it feels ad hoc.

How do you decide when a simulation is good enough to submit, and what evidence do you put in the paper?

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