Binary LJ

Binary LJ is a 2-ary mixture. The sites in the first species (typically called $ A$) are of a different interaction class than the $ B$ sites, since the interactions $ AA$, $ AB$, and $ BB$ are all different. This data file can be used to find the global energy minimum for $ N=5$.
n-ary
2    # arity 2 -> binary

0.6     # number fraction (5 * 0.6 = 3, which is N_A for global minimum)
1       # number of sites in this type
class 1 site 0.0 0.0 0.0 orient 0.0 0.0 0.0

0.4     # number fraction
1       # number of sites in this type
class 2 site 0.0 0.0 0.0 orient 0.0 0.0 0.0

matrix
  # lj sig eps rep att  
  # AA
1 1 lj 1.0 1.0 1.0 1.0

  # AB
1 2 lj 1.125 1.0 1.0 1.0

  # BB
2 2 lj 1.25 1.0 1.0 1.0



David Wales 2017-11-20