CNT data file should contain which information

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1

Dear All,

In the data file of CNT, should I give the information about the bonds and angles between the carbon atoms present in the CNT in the following manner?

Bonds
      Bond.no   Bond type   Atom.no   Atom.no 
         1         1         1         2
         2         1         2         3
         3         1         3         4
         4         1         4         5
  
Angles
      Angle.no  Angle.type Atom.no  Atom.no   Atom.no
         1         1         1         2         3
         2         1         2         3         4
         3         1         3         4         5

I had read that if I want to use many body potential like REBO, I should not give the information about the bonds and angles. I simply have to give the coordinates of each carbon atom present in CNT.

So, I want to know, what exactly the data file of CNT should contain?

2

Dear All,

In the data file of CNT, should I give the information about the bonds and
angles between the carbon atoms present in the CNT in the following manner?

Bonds
      Bond.no Bond type Atom.no Atom.no
         1 1 1 2
         2 1 2 3
         3 1 3 4
         4 1 4 5

Angles
      Angle.no Angle.type Atom.no Atom.no Atom.no
         1 1 1 2 3
         2 1 2 3 4
         3 1 3 4 5

I had read that if I want to use many body potential like REBO, I should not
give the information about the bonds and angles. I simply have to give the
coordinates of each carbon atom present in CNT.

So, I want to know, what exactly the data file of CNT should contain?

there is no single answer to that. it depends on the force field that
you want to use.
some require explicit bonds, angels and dihedrals, and - as you
already noticed - others don't and compute those implicitly.
your data file has to reflect that choice, or else your simulation
will be wrong.

axel.