Dear users,
I was trying to do some simulations on CNT with the input file generated by VMD. The VMD input gives the atom number and it’s coordinates. Is there any way to fix all the atoms (last layer) at the end of the tube only, i.e, apply zero displacement to the atoms at the edge only in lammps. I can’t specify the co-ordinates as I’m doing it for many CNTs with different sizes.
Regards
Dear users,
I was trying to do some simulations on CNT with the input file generated by
VMD. The VMD input gives the atom number and it's coordinates. Is there any
way to fix all the atoms (last layer) at the end of the tube only, i.e,
apply zero displacement to the atoms at the edge only in lammps. I can't
specify the co-ordinates as I'm doing it for many CNTs with different sizes.
since you already use VMD, you can use VMD scripting to set a
different atom type to the atoms that you want to keep fixed in space.
then set up the LAMMPS calculation and have both atom types
use the same interaction potential. you can then use the atom
type to define a group and the pick the atoms for time integration
and keep the rest fixed.
cheers,
axel.
what you can do is that you can group those atoms and then apply setforce to zero. you can do that in lammps using setforce command. look at the manual for the syntax and all.
regards
bhaskar
Thanks a lot, that worked the trick :)…
Regards