Dear LAMMPS users and developers,
I have a beginner question concerning the usage of ReaxFF potential.
I want to apply a ReaxFF potential to the molecule C6H11 BF4N2 (also known as: EMI-BF4).
Since I couldn’t find a single parameter file that can describe all the atoms of the molecule, I opted to use 2 separate files; one that describes the atoms C, H, N and F, and another one that describes the atom B.
pair_style hybrid/overlay reax/c NULL
pair_coeff * * ffield.reax.FC N C H NULL F
pair_coeff * * ffield.reax.AB NULL NULL NULL B NULL
But I am obtaining this error: “Pair coeff for hybrid has invalid style.”
My questions are:
1- is using 2 different files to describe one molecule correct ?
2- if yes, what is the correct way to do it ?
PS: I submitted a request to prof. Adri van Duin’s group in order to see if they have the force field file that I need, and in the meantime I am asking you these questions.
thank you so much,