I could use some help on the following problem.
I would like to calculate, only using commands like "variable" and
"compute", the translational order parameter (Allen and Tildesley, Sect. 5.7.3).
This is simple, for a single wave vector Q=2*pi/L(mx,my,mz):
variable qmin equal 2.0*3.1415926535898/lx
variable mx equal 1.0
variable my equal 0.0
variable mz equal 0.0
variable transl atom cos(v_qmin*(v_mx*x+v_my*y+v_mz*z))/atoms
compute re all reduce sum v_transl
How could I efficiently loop on a list of different (mx,my,mz)?
Thanks for your help,