Twisting a Graphene Nanoribbon

LAMMPS LAMMPS Beginners
1

Hi,
I am working on twisting of single layer Graphene Nano Ribbon(GNR), while one end of the ribbon is fixed and other end is subjected to twist load.
My targeted simulation is almost like this.
( Anomalous twisting strength of tilt grain boundaries in armchair graphene nanoribbons - Physical Chemistry Chemical Physics (RSC Publishing),
Twisting Graphene Nanoribbons into Carbon Nanotubes - YouTube )
I want to know what are the possible commands(fixes) that can be used to perform the twisting simulation in a control manner.

Thanks in advance
Wenu

2

You can use the group/region commands to segment your nanoribbon into 3 sections. 1) a small immobile part at one side, 2) a large mobile part in the middle, and 3) a small part at the other side that is following a controlled rotation motion.

For 1) you just do nothing.
For 2) you apply time integration, e.g. with fix nve
For 3) you prescribe the rotational motion using fix move

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