Can we transform the non-orthogonal box into orthogonal box?


Thanks for your help!

I know some differences about the Lee-Edwards boundary and fix deform commad in Lammps.

But I want to get something from the coordinate dump(unwarp), which Lammps couldn’t tell,

Just like if I want to get the force on the atom I by my own program, I need know computer code for periodic boundarier. So are they same?,

You said “tilted periodic cell is actually more general and less artificial” and"once the initially orthorhombic cells is tilted, you can not untilt it."

if it is convenient, could you tell me the reference about your opinion?

Thaks you


Yongjin Ruan

So you don’t understand general triclinic periodic boundaries. Obviously, boxl*anint(R/boxl) no longer works. Try reading this: