Dear lammps users,
I am working on the simulation of β-HMX, which is monoclinic cell. The
cell parameters are:
cell_length_a 6.54
cell_length_b 11.05
cell_length_c 8.7
cell_angle_alpha 90
cell_angle_beta 124.3
cell_angle_gamma 90
So, I need to use non-orthogonal simulation box, and according to the
lammps manual, the calculated xz is -4.9027, which is not within
-(xhi-xlo)/2 and +(yhi-ylo)/2, I can not run simulation. Is there any
mistake here? If not, does it mean lammps can not do simulation about
β-HMX because of the large tilt factor? And is there any suggestion
for me?
Thank you very much.
Bests,
Yuhang