[lammps-users] cylindrical shell boundary

Dear,

I want to build a cylindrical shell boundary with periodic boundary condition in axis, which models a narrow, infinitely long tube.I don’t know how to do with Lammps command. I hope some person can help me. It is appreciated if some one suggest some another substitutive methods. Thanks in advance.

LAMMPS has only limited commands to build molecluar structures,
i.e. the lattice and create_atoms commands. To build a compilcated
structure, you need another code to spit out atom coords,
or write one yourself to put the atoms where you want, then read the
coords into LAMMPS via the read_data command.

Steve

Dear,

wende,

    I want to build a cylindrical shell boundary with periodic boundary
condition in axis, which models a narrow, infinitely long tube.I don't know
how to do with Lammps command. I hope some person can help me. It is

loooong ago a colleague of mine did MD studies of electrolytes through
small nano-tubular structures and he found that there are two ways to
build such a confinement: you build a tubular structure from
lennard-jones or similar potentials (you didn't specify what interactions
the tube should have with what is inside) and fix their positions in
space. you can write a small script or program to generate them.

the second option is to apply a cylindrical wall potential. that
you'd have to implement. ...and again it is all a question of what
kind of interactions of your particles in the tube you want to have
with the wall. if you want to just have repulsion, you can implement
a repulsive morse or lennard-jones, which is pretty straighforward.

hope that helps,
   axel.