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Evolution of the center-of-mass of the entire linked chain molecule. The center-of-mass is sampled every 100 rounds. (a) Equilibrium MD. Each round contains a MD of 2000 steps. (b) CG-guided hybrid neMD-MC. Each round contains MD, CG simulation, and neMD-MC, each for 1000 steps. The linear regression generates a coefficient of determination R2 value above 0.99 for either scheme.
