[lammps-users] Setting up a twisted grain boundary

LAMMPS LAMMPS Mailing List Mirror
1

Dear Mailinglist,

What would be the preferred way to setup a fresh twisted grain boundary in lammps? Morse specific: how could I rotate a part of the lattice? With lattice … a1 … a2 … a3 …? Or would it be better to use an own external code?

Best regards:
Gerolf

2

You could use 2 lattice commands to create 2 chunks of lattice,
one rotated with respect to the other. But doing it
as a pre-processing step and just inputing a config
give you maximum flexibility.

Steve