Comments below.
Steve
2010/10/14 黄德明 <[email protected]...>:
Thank you for your reply.
(2)In the simulation of cutting, I want to use periodic boundary (p p p)
condition to the substrate,while free boundary condition to the cutting
tool,how can i set it ?
Boundaries (periodic or not) are global settings, for the entire simulation
box. If the substrate is 3d periodic, then it is of infinite extent. What
does it mean to impose a cutting tool on the substrate from outside infinity?There was a clerical error for ( p p p), it should be ( p p s). I mean that
using (p p s)to the substrate,while free boundary
condition (s s s) to the cutting tool,how can i set it ?
Again, boundary conditions are global for the entire simulation box.
You can have the entire box be pps and contain your substrate
and cutting tool. I don't know what it would mean to have the
substrate be pps and the cutting tool by sss.
(1)As i known, the command of fix deposite is only used with atoms. when i
use the command to deposite clusters of CH3,how can i do it?
you can't - someone would have to write a fix deposit/molecule.
You means that if i want to deposite clusters of CH3, i should write a fix
deposit/molecule by myself. The current version of Lammps can do it?
yes, you will have to write a fix deposit/molecule yourself. And it
won't be simple, since inserting a molecule, espcially into a partially
full simulation box, is not easy conceptually or practically speaking.