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MCCCS Towhee (input_style 'nanotube builder')

 

 

This section describes the input variables associated with an input_style setting of 'nanotube builder'. Uses the nanotube builder functionallity to set up the data structures and an initial conformation for carbon nanotubes from the traditional (m,n) nanotube chiral vector notation.

 

forcefield (character*10)
  • The forcefield that you want to use to build this molecule.
atomname (character*6)
  • Atom type for the building block of the nanotube. The atomnames can be found in the documentation for the forcefield of interest.
qqatom (double precision)
  • The atomic charge on each atom of the nanotube.
nanotube_n (integer)
  • The n index of the (n,m) chiral vector describing nanotube geometry.
nanotube_m (integer)
  • The m index of the (n,m) chiral vector describing nanotube geometry.
nanotube_ncells (integer)
  • The number of repeat cells to create for the nanotube. Must be positive.
nanotube_bondlength (double precision)
  • The atom bond length used to create the initial structure.
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Send comments to: Marcus G. Martin

Last updated: Decemer 22, 2006