[lammps-users] three questions of wall_lj126

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1

Dear ALL,
I have three questions of wall_lj126. I do not want to get the exact code about them but some direction suggestions. I’m sorry for my last mail with lots of codes. I am so preciated for Steve’s comment!

1.the main idea of adding the z-cylinder boundary to the fix_wall_lj126
command

I want to add the z-cylinder boundary to the fix_wall_lj126 command. After
perused the source code of fix_wall_lj126.cpp and fix_wall_lj126.h, I found
that the key point is distributing the force f into fx and fy directions and
then add them to the force which interact on the particle.

Am I right?

  1. what is the meaning of the “fwall” and the “wall” in the fix_wall_lj126.cpp. Their functions look different from each other. However they are added at last step. It is very strange.

  2. what is the meaning of the “wall_flag”. Is it just for MPI flag?

All the best!

2

yes, the zcylinder wall exerts an fx and fy force

in wall/lj126, fwall is the magnitude of the force.
wall[0] is the energy of the interaction, wall[1,2,3]
stores the components of the force (there is only
one active component)

Steve