Shrink wrapping before fix deform?

LAMMPS LAMMPS Mailing List Mirror
1

Dear Lammps users,

I wanted to double check that my thoughts are correct; I need to shrink my simulation box before deforming my collapsed polymer chain and I intend to do this by using the shrink-wrapped simulation box in all directions and using the fix deform command to stretch the chain within the box. Is this the optimal/logical way to proceed to study stretching behaviour of a single polymer chain?

With best wishes,
Anna

2

Fix deform has restrictions on some dimensions needing to be
periodic, which is counter to a shrink-wrapped box. So you
need to read the doc page about that. If you think about
it, it makes no real sense to “deform” a non-periodic box,
since the free surfaces will just relax to wherever they
want to go. It is periodicity that enforces the deformation
to remain in place.

Steve