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Using correlated motions to determine sufficient sampling times for molecular dynamics
2018
Physical review. E
Here we present a novel time-dependent correlation method that provides insight into how long a system takes to grow into its equal-time (Pearson) correlation. We also show a novel usage of an extant time-lagged correlation method that indicates the time for parts of a system to become decorrelated, relative to equal-time correlation. Given a completed simulation (or set of simulations), these tools estimate (1) how long of a simulation of the same system would be sufficient to observe the same
doi:10.1103/physreve.98.023307
fatcat:hrailkw5mff65eel7isevujn4m