Dear lammps users.
I’m simulating a mixture of a polymer and a nanotube.
There are Carbon atoms in my nanotube.
Surfum, Carbon, Hydrogen atoms in my polymer
And using:
Airebo potential for the nanotube,
Airebo potential for Carbon or Hydrogen part
And I want to use a Forcefield potential for the interaction of the Surfum with the rest of my atoms.
I want to ask you whether it is possible? And is it any other way to simulate it, because other potentials (LJ or Buck) don’t let the Surfum move.
with regards,
Triandafilidis Vasilis
Dear lammps users.
I'm simulating a mixture of a polymer and a nanotube.
There are Carbon atoms in my nanotube.
Surfum, Carbon, Hydrogen atoms in my polymer
What on earth is "surfum"??
And using:
Airebo potential for the nanotube,
Airebo potential for Carbon or Hydrogen part
And I want to use a Forcefield potential for the interaction of the Surfum with the rest of my atoms.
I want to ask you whether it is possible?
No. This doesn't make much sense?
What do you want to learn from this simulation? Do you expect to see any chemical reactions happening?
If not, you are likely better off to use a classical force field for the entire system. It will certainly run much faster.
And is it any other way to simulate it, because other potentials (LJ or Buck) don't let the Surfum move.
You have to explain this one with a bit more detail as well. Motion of particles is determined by the integrator and not the force field. Let alone that most force fields in fact use LJ potential terms.
Axel.