How do you decide when a molecular dynamics simulation is converged?

Created byJarrod Kanizay AvatarJarrod KanizayBiophysics

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I run molecular dynamics simulations and often struggle to justify when a trajectory has run long enough to trust the results.

Different people in my group use different convergence checks, and reviewers sometimes push back on this.

How do you decide a simulation is converged, and what do you report in the paper?

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