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CASTEP: DNA

This DNA benchmark comprises 1356 atoms in a fairly large simulation cell (approximately 90 A x 65 A x 50 A). The DNA is a poly-A strand, which would be charged in an aquaeous environment; there is no water in this simulation, but sodium counter-ions have been added so that the correct charge state is approximated. The Brillouin zone is sampled only at the gamma-point.

Input files

Image of the DNA simulation cell; the main strand runs vertically, with sodium counter-ions displayed in magenta

The image was rendered using jmol.

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Page last modified on February 06, 2017, at 01:48 PM