LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] Hybrid pair style
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] Hybrid pair style


From: Steve Plimpton <sjplimp@...24...>
Date: Thu, 12 Oct 2017 07:37:26 -0600

No, you can't turn off specific pairwise interactions in a many-body
potential like ReaxFF.  And the neigh_modify exclude settings
to not apply to a specific pair hybrid sub-style.

Steve

On Sat, Oct 7, 2017 at 2:40 AM, Rajesh <creativeidleminds@...24...> wrote:
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

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
lammps-users mailing list
lammps-users@...6297....sourceforge.net
https://lists.sourceforge.net/lists/listinfo/lammps-users