I am using hybrid/overlay function with soft and lj/cut/coul/debye pairwise potentials.
I wasn't sure about the order of sigma epsilon kappa and cutoff variables when I was writing pair_coeff function for lj/cut/coul/debye potential.
Is this the order ?
pair_coeff 2 3 lj/cut/coul/debye epsilon sigma kappa cutoff_LJ cutoff_Coul
if not can you please clarify the order of these variables,
Thanks in advance,
The order is specified in the users’ manual; there is no change in the order of the parameters when using hybrid or hybrid/overlay.
There is information about pair_style but not about pair_coeff, or at least I couldn’t find.
*lj/cut/coul/debye* args = kappa cutoff (cutoff2)
kappa = Debye length (inverse distance units)
cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
cutoff2 = global cutoff for Coulombic (optional) (distance units)
This part is all about pair_style and there is no sigma or epsilon information for specific pair.
Also, there is no difference with using the lj/cut/coul/debye potential
by itself (w/out pair hybrid), other than that you insert the
lj/cut/coul/debye name as the 3rd arg.
The doc page doc/pair_lj.html describes the debye command and
gives examples of the pair coeff command. The description of
the pair coeff command on that page applies to all the pair
potentials including the debye flavor.