Syntax:
fix ID group-ID wall/lj93 style coord epsilon sigma cutoff
Examples:
fix wallhi all wall/lj93 xhi 10.0 1.0 1.0 1.12
Description:
Bound the simulation domain with a Lennard-Jones wall that encloses the atoms. The energy E of a wall-particle interactions is given by the 9-3 potential
where r is the distance from the particle to the wall coord, and epsilon and sigma are the usual LJ parameters. Rc is the cutoff value specified in the command. This interaction is derived by integrating over a 3d half-lattice of Lennard-Jones 12-6 particles.
This fix supports the fix_modify options for thermo and energy. The former will print the contribution the fix makes to the energy of the system when thermodynamics is printed. The latter will add this contribution to the total potential energy (PotEng).
Restrictions: none
Related commands: none
Default: none