Dear LAMMPS users,
I am doing a simulation on particle inside a cylinder. I want to create a cylindrical simulation box. But I don’t know how to do that.
Anyone could give some suggestions how to create cylindrical simulation box?
Thank you in advance…
Regards,
Rajib
Dear RAJIB,
Pl go through the link below:
https://lammps.sandia.gov/doc/region.html
One of the region style is cylinder.
Dear LAMMPS users,
I am doing a simulation on particle inside a cylinder. I want to create a cylindrical simulation box. But I don’t know how to do that.Anyone could give some suggestions how to create cylindrical simulation box?
there is no support for a cylindrical simulation box in LAMMPS. the best you can do is a rectangular box with a cylindrical wall inside, that confines particles.
axel.
There are two ways to do this. Both of them are discussed in this old message:
https://lammps.sandia.gov/threads/msg80089.html
-method #1: uses the “region” command which Aditya mentioned, along with “fix wall/region”. (This will create a smooth reflective wall.)
-method #2: requires you to create a DATA file with atoms in the walls arranged in a cylinder, (for example), and then immobilize them when running LAMMPS. (This method gives you more control about the shape and the way it interacts with the mobile particles in your system. You have to make sure the radii of the particles in the walls are large enough to prevent other particles from slipping between the gaps.)
If you are using the moltemplate molecule/system builder, then there’s a simple example of an immobile cylindrical wall built this way here:
https://github.com/jewettaij/moltemplate/tree/master/examples/coarse_grained/abstract_lennard_jones_tube
(As a more complicated example, if you want to build your cylinder using a nanotube, see the third example in the first link I provided at the top of this message.)
Andrew
(Disclaimer: My suggestions typically mention using moltemplate, but I am biased because I wrote moltemplate.)
