[lammps-users] Shear deformation and Lees-Edwards boundary conditions

Dear all,

I have just started some simple simulations of arrested structures of
LJ particles at low temperature.
Now I want to analyze their elastic behaviour, and to do so I tried to
apply a shear strain to them.

As I understood fix_deform applies a affine map to the coordinates of
the particles, but isn't this sort of unrealistic in some situations
(i.e. those where the deformation is non-affine in character)?
Is fix_nvt_sllod or some kind of energy minimization after the
deformation the way to obtain the correct non-affine configurations?
Should Lees-Edwards boundary conditions be used instead and are these
already implemented in LAMMPS?

I don't have much experience with these kind of simulations so I
apologize if these questions are naive... are you aware of literature
that would be useful to help me understand the right ways to handle
atomic simulations of sheared systems?

Thanks a lot!


You can turn on/off the affine nature of the deformation
with the fix deform remap keyword. LAMMPS does not
do Lees-Edwards. I believe it is conceptually identical
to what fix deform does.