Getting over the hump with KAMEL-LOBE: Kernel-averaging method to eliminate length-of-bin effects in radial

S Arman Ghaffarizadeh1, Gerald J Wang2

  • 1Department of Mechanical Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, Pennsylvania 15213, USA.

Summary

The arbitrary binning of radial distribution functions (RDFs) can cause errors in molecular simulations. A new Kernel-Averaging Method (KAM) smooths RDFs to eliminate these binning effects, improving analysis accuracy.

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