the change_box command

Hello all,

I have constructed a non-orthogonal structure inside an orthogonal box. I want to go from orthogonal to non-orthogonal using “ change_box triclinic “ . When I output xy, xz, yz through the thermo_style command after changing the box to triclinic, I see 0 for all the tilt factors.
Should not it show a non-zero value for at least one of those?

Thanks,
Ezel

Hello all,

I have constructed a non-orthogonal structure inside an orthogonal box. I
want to go from orthogonal to non-orthogonal using “ change_box triclinic “
. When I output xy, xz, yz through the thermo_style command after changing
the box to triclinic, I see 0 for all the tilt factors.

change_box triclinic, doesn't change your box.

Should not it show a non-zero value for at least one of those?

not unless you do something that deforms it in a non-orthogonal way.

axel.

CBox triclinic just allows you to change those params
in a subsequent step, e.g. another change_box command
or a fix deform command in the next run. Without
using cb triclinic, those other steps would be illegal
for an orthogonal box.

Steve

So what is the concept of the change_box command? As it is written in the documentation " This command allows you to toggle the existing simulation box from orthogonal to non-orthogonal and vice versa " , how does this command toggle the change in the simulation box?
Thanks,
Ezel

By setting flags internal to the code.

Steve