I am relaxing a geometry that has been relaxed with DFT. Thus, I don’t expect it to change much. However, when I run Reaxff style with 0 lower taper radius
fix 2 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
The geometry changes a lot and the bond distances are not correct. I tried to increase the lower taper radius to 1 and see what would happen and now the geometry converges in 2 steps and doesn’t change much.
I am not sure about the definition of the lower taper radius and what it means physically but I get a warning that it is non zero. So, I am not sure whether it is OK to keep it at 1. Can someone explain what it means please?