The structures of amyloid fibril segments used to test linear scaling behaviour
in ONETEP are contained in the .dat files in this directory. 

The .dat files are in ONETEP input format, with Cartesian atomic coordinates 
in bohr listed between the %block positions_abs and %endblock positions_abs lines.

In order to perform a ONETEP calculation on these files, a separate settings.dat
file is required, specifying other simulation settings, such as the XC
functional, kinetic energy cutoff etc. The settings we used are outlined in the
paper.

The original structure data for the 13696 atom fibril was kindly provided by the 
authors of
  J. T. Berryman, S. E. Radford, and S. A. Harris, Biophysical Journal 97, 
  1 (2009)
and smaller segments were derived from this structure.





