[lammps-users] Is there any command can create a tilted momentum reflet wall?

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1

Dear all lammps users,

I want to do a shock compression simulation for a tilted crystal. I tried
to use

fix wall/reflect xlo EDGE
fix wall/reflect xlo 0.0 units box

But neither of them creates a tilted wall following the crystal geometry.
Both of these two commend create an orthogonal vertical wall.

I'm wondering if there has any commend that can create a tilted reflet
wall?

Any reply would be really appreciated.

Sincerely,
Peng

2

Why not create the crystal geometry with a different orientation?

3

Hi Axel,

Thank you so much for your advice.

Since my system has over 300,000 atoms and the time step is 0.1 fs or less
(I use ReaxFF potential), the calculation would take a long time. Before
shock compression, I need to do npt thermalization for 30ps, this would
take several days. If I create the crystal geometry with an orthogonal
orientation, that would take me over one week.

Your advice can definitely solve my problem, but I need to re-do all my
previous simulations. Is there any other way to create a tiled reflect wall
without changing the crystal orientation? Thanks.

Sincerely,
Peng

4

Hi Axel,

[…]

Your advice can definitely solve my problem, but I need to re-do all my previous simulations. Is there any other way to create a tiled reflect wall without changing the crystal orientation? Thanks.

You would have to do some C++ programming and implement a fix wall/reflect/tilted style on your own.