Hey lammpsters,
I’ve tried to run some example runs from examples/reax and things seem to work fine.
Although , I can’t understand how the simulation box data in the TATB example is presented.
I mean the xlo xhi ylo yhi zlo zhi and tilt factors.
suppose i have the 3 lattice vectors and 3 lattice angles, i can’t find a transformation of these 6 objects to the values listed (xlo xhi ylo yhi zlo zhi xy xz yz)
Could anyone please demonstrate me how to do this transformation from lattice vectors and angles to lammps data input in this specific example ?
Thanks in advance,
p.s I have read the manual section about triclinic simulation boxes, but still couldn’t get the numbers listed in the data file.