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[lammps-users] Hybrid pair style
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[lammps-users] Hybrid pair style


From: Rajesh <creativeidleminds@...24...>
Date: Sat, 7 Oct 2017 14:10:52 +0530

Dear Lammps users

I using hybrid pair style with reax/c. I have 4 type of atoms
1  B
2  C
3  H
4  N


I want pair_style reax/c for B and N and C and H. And 1-2, 1-3, 2-4, 3-4 should be modelled with lj/cut potential. I have defined this as

pair_style hybrid lj/cut 2.5 reax/c NULL
pair_coeff * * reax/c ffield.reax.BN B C H N
neigh_modify exclude type 1 2
neigh_modify exclude type 1 3
neigh_modify exclude type 2 4
neigh_modify exclude type 3 4
pair_coeff 1 3 lj/cut 1.0 1.5
pair_coeff 1 2 lj/cut 1.0 1.5
pair_coeff 2 4 lj/cut 1.0 1.5
pair_coeff 3 4 lj/cut 1.0 1.5

Have I defined it correctly?

Thanks.
Rajesh