for the site. In this example, I leave the orientation as 0.0 0.0 0.0 so that
is aligned with the molecule frame
. 2 class 1 site 0.0 0.0 0.0 orient 0.0 0.0 0.0 class 2 site 0.0 0.0 0.0 orient 0.0 0.0 0.0 matrix 1 1 lj 1.0 1.0 1.0 1.0 2 2 dipole 1.0 1.0