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
Vgyr = 4 ⁄ 3π√(|G|)
with
G = (1)/(N)N∑i = 1Δqi⊗Δqi,
where Δqi⊗Δqi 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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