CASTEP: Crambin

Crambin is a protein residue from an Abyssinian cabbage. This benchmark comprises 1280 atoms of the residue, in a fairly large simulation cell (approximately 40 A x 18 A x 20 A). The Brillouin zone is sampled only at the gamma-point.

Input files

Image of the crambin simulation cell, repeated twice in each direction

The image was rendered using jmol.

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Page last modified on February 06, 2017, at 03:06 PM