GyrPot

For each term, print the computed and observed gyration volume, and the difference. Also print the computed radius of gyration. The gyration volume is defined as

V_gyr = 4 ⁄ 3π√(|G|)

with

G = (1)/(N)^N⎲⎳_i = 1Δq_i⊗Δq_i,

where Δq_i⊗Δq_i represents an outer product of the position corresponding to atom i.

Please see: C.D. Schwieters and G.M. Clore, "A pseudopotential for improving the packing of ellipsoidal protein structures determined by NMR," J. Phys. Chem. B 112, 6070-6073 (2008).

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