Dear LAMMPS users,
I have a question about deformation simulations; having read on this topic, I have noticed that the best way to deform a chain is to use fix_deform with fix_npt; however, after equilibrating the chain and shrink-wrapping the simulation box, I use periodic boundaries and deform the chain in x direction.
I do the following:
fix 1 all npt temp 1 1 1 y 0 0 1 z 0 0 1 drag 1
fix 2 all deform 1 x scale 2 units box remap x
However,my temperature is becoming high (from 1 to 26 in reduced units) which is not what I was expecting. I am using reduced units, and run the simulation for 300000 steps, with a timestep of 0.01.
Am I missing something obvious?
With best wishes,