fix move rotate OR displace_atoms rotate for a twisting simulation?

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1

Dear LAMMPS users,

I would like to perform twisting of a nanotube.

I imagine the way to do it is to grab the atoms on each end of the tube and rotate them.

I am wondering if I should use fix move rotate OR displace_atoms rotate OR something else?

What would be the advantages and disadvantages or each. Which would be more appropriate?

Thanks a lot, Daniel

……………………………………………………………………………………………………………

Daniel Mulvihill

Research Fellow,

Department of Mechanical, Aeronautical, and Biomedical Enginering,

University of Limerick

2

Dear LAMMPS users,

I would like to perform twisting of a nanotube.

I imagine the way to do it is to grab the atoms on each end of the tube and
rotate them.

I am wondering if I should use fix move rotate OR displace_atoms rotate OR
something else?

What would be the advantages and disadvantages or each. Which would be more
appropriate?

there is a fundamental difference between those two commands:
- displace_atoms applies the (final) change immediately
- fix move performs changes over the the course of a directory

pick the one that does the twisting the way you need/want it. my guess
would be that you want fix move.

axel.