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