Hello all users,

I’m trying to solve for BN particle in water so this is the numbering of my atoms:

1-O

2-H

3-B

4-N

So I’m using this pair_coeff commands to use SPC/E for water, Tersoff for B and N, and Lennard-Jones for cross relations. I carefully read the manual about how to use pair_style hybrid command but the results are not as expected, therefore I’m trying to understand the problem if it is in potential definition or in post-processing. Do you think is there a problem with these force field definitions? I understand that it should be overwritten if we define the same type of atoms more than once in pair_coeff so I guess once the tersoff is defined for B and N, water parameters and cross relations should get the new values in the following pair_coeff commands right? I will appreciate if you give me a couple of suggestions if I am doing something wrong or how can I get better force field definition for this problem? Thank you for your attention.

pair_style hybrid lj/cut/coul/long 9 tersoff

pair_coeff * * tersoff slotmant.tersoff NULL NULL B N

pair_coeff 1 1 lj/cut/coul/long 0.1533 3.166

pair_coeff 2 2 lj/cut/coul/long 0 0

pair_coeff 1 2 none

pair_coeff 1 3 lj/cut/coul/long 0.12 3.31

pair_coeff 1 4 lj/cut/coul/long 0.149 3.414

pair_coeff 2 3 none

pair_coeff 2 4 none

Best Regards

Tolga AKINER, BSc.

Bogazici University

Mechanical Engineering Department

Bebek, ISTANBUL

M4240

+902123597539