Dear lammps users,
I am trying to change the linked list cell size for pair_style reax/c in LAMMPS.
I am trying to increase the accuracy of the calculation by changing the sigma bond order cut off.
So what parameter in the code needs to be changed to increase the cell size for short ranged interaction.
In the original 2001 Reaxff paper by van duin et al, they define the sigma bond order as in eq 2 and show its effect in figure 1. So it can be seen that increasing distance decreases bond oder.
How can this be done in the lammps code, as this provides with minimum allowable bond order in the system, and correspondingly maximum allowable bond length for a specie, which will in turn define the linked list cell size.
Any help or suggestion will be appreciated