[lammps-users] Carbon nanotube with defests


I have some questions about modeling of CNT with defects and am going
to ask them one by one. Firstly, I want to thank you for your answers.

Can we suppose the atoms which are not time integrated and therefore
do not have any motion as the atoms which have "ALL DOF" constraint
boundary conditions? If so, is it needed to define displacement and
rotational boundary condition for them?

Best regrads

If you don't time integrate them, they won't move at all.
If you want them to move in a prescribed fashion then
use fix move on them.