I think the vmd lattice constants (if A, B, and C are indeed lattice constants) should also involve the tilt factors, consistent with HOOMD's definition: https://hoomd-blue.readthedocs.io/en/stable/box.html. (I noticed in some shear simulations that the box looked too small in the gradient direction!)
mphoward
commented
3 years ago
I think the vmd lattice constants (if A, B, and C are indeed lattice constants) should also involve the tilt factors, consistent with HOOMD's definition: https://hoomd-blue.readthedocs.io/en/stable/box.html. (I noticed in some shear simulations that the box looked too small in the gradient direction!)