Keyword category:

Annealing

Description

During simulated annealing, geometries are compared to test for equivalence using a "distance" criteria. Only the shorter components of the "distance" measure are meaningful, so a band-pass filter is used to remove longer components. The band-pass filter allows elements within its defined window to pass through but eliminates anything outside the window. The center of this window is given by n.n and the half-width is given by BPFSIG × n.n. By default, BPFREF is 1.4 Angstroms. (See Chapter 12, Simulated Annealing for more information about the "distance" criteria and the band-pass filter.)

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