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[lammps-users] Pair_style hybrid
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[lammps-users] Pair_style hybrid


From: Kousika A <kousika12@...24...>
Date: Wed, 23 Aug 2017 18:07:29 +0530

Dear lammps users,
                                 I am modeling a quaternary system. I am using two different pair styles, Morse and coul/wolf for the interactions. What is the difference if I am giving the interactions separately like in (1) or giving using hybrid command as in (2)

(1)
pair_style morse 6.0 
pair_coeff 1 3 0.5799 2.232 2.737 6  #Ba-O 
pair_coeff 1 4 0.858 2.33 2.677 6   #Ba-N   
pair_coeff 2 3 2.3667 2.087 1.855   #Ta-O
pair_coeff 2 4 1.7369 2.16 1.987   #Ta-N
#pair_coeff 3 3 5.116 2.6796 1.208 # O-O
#pair_coeff 4 4 9.904 2.85 1.08 #N-N
#pair_coeff 3 4 6.623 2.83 1.159 #O-N

pair_style coul/wolf 0.3367 10
pair_coeff 1 1 

pair_style coul/wolf 0.402 10
pair_coeff 1 2 

pair_style coul/wolf 0.4975 10
pair_coeff 2 2 

pair_style coul/wolf 0.913 10
pair_coeff 3 3 

pair_style coul/wolf 0.888 10
pair_coeff 4 4 

pair_style coul/wolf 0.507 10
pair_coeff 3 4 


(2)

pair_style hybrid morse 10.0 coul/wolf/mod 0.3367 10 coul/wolf/mod 0.402 10 coul/wolf/mod 0.4975 10 coul/wolf/mod 0.913 10 coul/wolf/mod 0.888 10 coul/wolf/mod 0.507 10
pair_coeff 1 3 morse 0.5799 2.232 2.737  #Ba-O 
pair_coeff 1 4 morse 0.858 2.33 2.677    #Ba-N   
pair_coeff 2 3 morse 2.3667 2.087 1.855   #Ta-O
pair_coeff 2 4 morse 1.7369 2.16 1.987   #Ta-N

pair_coeff 1 1 coul/wolf/mod 1

pair_coeff 1 2 coul/wolf/mod 2

pair_coeff 2 2 coul/wolf/mod 3

pair_coeff 3 3 coul/wolf/mod 4

pair_coeff 4 4 coul/wolf/mod 5

pair_coeff 3 4 coul/wolf/mod 6

Kindly clarify this.

Thanking you,
Kousika