Thanks Roland, But when there is no such line , Molekel could not open it up to see the structure for CH4 which has not the first two lines. Like the first one for (3,3) tube, there is such lines, Molekel can open it up and show the structure. what's wrong?
thanks Lily On Thu, Jul 28, 2011 at 11:15 AM, Roland Gillen <[email protected]>wrote: > ** > Dear Lily, > > the second line is for comments, such as the name or the system. In your > case of the (3,3)-CNT, the comment consists of the lattice constant and the > C-C bond length. It is, however, just a comment, it could be pretty much > anything. Most molecular viewer programs will simply ignore the line. > > Roland > > > Dear all, > > > In XYZ file, for instance, Nanotube(3.3) It is like: > > 12 *How many atoms in the system* > 2.45778 *Lattice constant* 1.41900 *what > this one stands for?* > C 2.03256769511475710033 0.00000000000000000000 > 0.00000000000000000000 > C 1.55703715080933680071 1.30650937471709660542 > -0.00000000000000005254 > C 1.01628384755737877221 1.76025525888096323612 > 1.22889004797011835990 > C -0.35295173338285917852 2.00168841459557622642 > 1.22889004797011835990 > C -1.01628384755737810607 1.76025525888096345817 > 0.00000010049879950458 > C -1.90998888419219636781 0.69517903987847973202 > 0.00000010049879945204 > C -2.03256769511475710033 0.00000000000000024891 > 1.22889014846891786448 > C -1.55703715080933746684 -1.30650937471709593929 > 1.22889014846891786448 > C -1.01628384755737943834 -1.76025525888096279203 > 0.00000020099759900916 > C 0.35295173338285806830 -2.00168841459557622642 > 0.00000020099759895662 > C 1.01628384755737721790 -1.76025525888096412430 > 1.22889024896771736906 > C 1.90998888419219636781 -0.69517903987847995406 > 1.22889024896771736906 > > When we write XYZ file for CH4: > > > 5 *Atom number in systems* > > * how to write down the other two parameters? > * > * * > > * *C 0.000 0.000 0.000 * * > H 1.219 -0.284 -0.377 > H -0.284 1.219 -0.377 > H -0.140 -0.140 1.219 > H -0.833 -0.833 -0.503 > > > > > Any hints would be much much appreciated! > > > Lily > >
