Dear all
I am modeling a cis-polyisoprene network. On the course of my work, I have to change from 3D (p p p) periodicity to 1D periodicity (p s s). But I have retain the volume. This challenge arises because, I unwrap the chains across the faces where the boundary condition changes. I decided to use the fix wall/piston in conjunction with fix wall/reflect. But fix wall/piston is possible only in z direction.
Is there any way in LAMMPS to do the cyclic shift of coordinates, so that I can finish the job in single LAMMPS code? (after finishing the job in one dimension, I can shift the coordinate system, so that x becomes y, y to z and z to x. Because wall/piston works only in z direction. OR is there any way to do the process in two dimensions simultaneously? (wall/piston to be operative simultaneously in z and y directions?))
Also, is there any way to use 2 wall/piston that moves in opposite direction in same dimension - zlo and zhi so that I can have an even confinement process?
Thank you
Jeeno Jose
Dear all
I am modeling a cis-polyisoprene network. On the course of my work, I have
to change from 3D (p p p) periodicity to 1D periodicity (p s s). But I have
retain the volume. This challenge arises because, I unwrap the chains across
the faces where the boundary condition changes. I decided to use the fix
wall/piston in conjunction with fix wall/reflect. But fix wall/piston is
possible only in z direction.
Is there any way in LAMMPS to do the cyclic shift of coordinates, so that I
can finish the job in single LAMMPS code? (after finishing the job in one
dimension, I can shift the coordinate system, so that x becomes y, y to z
and z to x. Because wall/piston works only in z direction. OR is there any
way to do the process in two dimensions simultaneously? (wall/piston to be
operative simultaneously in z and y directions?))
Also, is there any way to use 2 wall/piston that moves in opposite direction
in same dimension - zlo and zhi so that I can have an even confinement
process?
your whole simulation protocol doesn't make much sense.
a system equilibrated under a periodic boundary has a different
structure than one with free boundaries, adding a confinement changes
things again. on top of that, it is not clear why you need fix
wall/piston since you are apparently not interested in shockwave
simulations.
if you want to strain your system, why not simply deform the simulation cell?
axel.