Fast Fourier Transform Enables Automated Parametrization of Complex Dihedral Potentials in All-Atom and Coarse-Grained Force Fields.

A clear trend is observed in all cases: lower accuracy thresholds ( R 2 ≥ 0.96) can be achieved using a limited number of low-order Fourier components, typically corresponding to the fundamental frequencies ( n = 1–3), although in the more complex cases such as BDT-3FT and ATP higher frequencies are necessary even at this threshold.

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