Hi,
I’m trying to addo pair coeff in my script lammps but it seems not work correctly.
in my data file is present the section Pair Coeff
Pair Coeffs
1 0.044000 2.571134 # H_ H_
2 0.105000 3.430851 # C_3 C_3
3 0.069000 3.260689 # N_3 N_3
4 0.105000 3.430851 # C_R C_R
5 0.060000 3.118146 # O_R O_R
6 0.013000 2.637951 # Mn6+2 Mn6+2
7 0.102000 3.188000 # OW OW
8 0.000000 0.000000 # HW HW
and in script I set to zero the interaction between hydrogen and other atoms so
pair_style lj/cut/coul/long 20
bond_style harmonic
angle_style hybrid harmonic fourier cosine/periodic
dihedral_style harmonic
improper_style fourier
pair_modify tail yes
pair_modify tail yes mix arithmetic
kspace_style ewald 1.0e-4
special_bonds lj/coul 0.0 0.0 1.0
parameters for TIP3P model + additional interaction
pair_coeff 7 8 0.000 0.000
pair_coeff 8 8 0.000 0.000
pair_coeff 1 8 0.000 0.000
pair_coeff 2 8 0.000 0.000
pair_coeff 3 8 0.000 0.000
pair_coeff 4 8 0.000 0.000
pair_coeff 5 8 0.000 0.000
pair_coeff 6 8 0.000 0.000
pair_coeff 1 7 0.000 0.000
regards
Alberto