Reproducible Molecular-Dynamics Evidence Requires More Than Longer Trajectories, Larger Systems, and Visually Persuasive Conformational Movies That Obscure Uncertainty

Molecular-dynamics simulation can reveal motions, interactions, and state transitions that are difficult to observe directly, but its evidential strength is frequently inferred from computational scale rather than demonstrated through reproducibility. Longer trajectories, larger systems, elaborate enhanced-sampling calculations, and visually persuasive conformational movies may increase descriptive richness without resolving uncertainty arising from system preparation, force-field selection, ini