Dear Lammps,
This is Yangyang Gao, from Beijing University of Chemical Technology. I have not solved this question for a long time. I am eager to get the help from the experts. During the simulation in the shear field (fix 2 all deform 1 xy erate 0.5 remap v units box), if we dump the position of atoms when the box is triclinic (non-orthogonal) simulation boxes, the position of atoms seems to not the real position. How to obtain the position of atoms for the orthogonal simulation boxes? The manual suggests this function:
,
However, I can not understand A B C. I used the following equation while I found that the position of atoms seems not the right.
Could you please to help me to solve this problem? Thank you very much for your help.
Best regards,
Yangyang Gao
if we dump the position of atoms when the box is triclinic (non-orthogonal) simulation boxes, the position of atoms seems to not the real position.
Not clear why you say this. How are you dumping the atom coords.
If you do “dump custom” for “x y z” they will be “real positions”.
Steve