Gas molecules through porous charged wall

LAMMPS LAMMPS Mailing List Mirror
1

Dear all,

I am doing a simulation of gas seperation through porous charge wall, say a crystal membrane. I figured out I should use fix setforce or fix move on the membrane bodies, which can maintain their structures, and use fix nve only on those vapor molecules. Am I right to do so? Also I am wondering if the Lennard jones and electrostatic forces will still be computed for the interactions between vapor atoms and wall atoms.
I will appreciate any suggestions.

Best regards,
Andy

2

If the membrane atoms (bodies?) are static, you don’t need fix setforce or fix move.
Just don’t time integrate the membrane atoms. The vapor atoms
will still interact with the membrane atoms (feel forces).

Steve