Binary Lennard-Jones

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1

Hi,

We are doing a few tests running a binary Lennard-Jones system (see attached input file). In this case we have three different values of sigma and epsilon. When
using LJ units, all quantities are expressed in terms of epsilon, sigma etc. But in this case, which of the 3 values of sigma and epsilon are used
for the units?

Thanks,

Maurice

#-------------------------- Initial Setup -------------------------------------#
  units lj
  atom_style atomic
  boundary p p p # PBC

2

LAMMPS does not use the LJ parameter values to define units, rather it
implicitly uses units of 1.0 for all the main physical attributes. If
you set your LJ parameter values to also be 1.0 (as you do for here
type 1) then *you* are effectively defining the LJ units using those
LJ parameters.