Hello
Do reaxff use unwrapped atom coordinates to build bonds?
Thanks
Hello
Do reaxff use unwrapped atom coordinates to build bonds?
why do you ask this question? it doesn't make much sense to me.
reax doesn't do anything, but lammps does. it computes the neighbor
lists according to the boundary conditions that you set. if you use
periodic boundary conditions, then lammps will wrap coordinates
back into the principle unit cell (but keep track of the wrapping, so
the coordinates can be unwrapped, if needed).
axel.