Pair coefficient for hybrid style

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1

I am using a system with metal nanoparticle bonded to my polymer molecule. I have some question related to atomstyle and pair coefficient

What should I use in my atomstyle , is this molecular or hybrid atomic full .( metal atoms are uncharged and the polymer chain is like biomolecules , molecular +charge).

I have used pair interaction , 1 1 (for metal atoms using EAM), 1 4 (metal connected to polymer ) , 2 2 , 3 3 , 4 4.
This job run tells me this is not sufficient ( I have the error message below) . I also used hybrid pair style asm pair_style hybrid lj/cut 5.0 eam . This job run gives me proper output with use of only LJ potential only when I use hybrid the error show up. Which pair interaction I am missing here.

Finding 1-2 1-3 1-4 neighbors …
12 = max # of 1-2 neighbors
132 = max # of 1-3 neighbors
1572 = max # of 1-4 neighbors
134 = max # of special neighbors
Finding 1-2 1-3 1-4 neighbors …
12 = max # of 1-2 neighbors
132 = max # of 1-3 neighbors
1572 = max # of 1-4 neighbors
134 = max # of special neighbors
ERROR on proc 0: All pair coeffs are not set
ERROR on proc 1: All pair coeffs are not set
ERROR on proc 3: All pair coeffs are not set
ERROR on proc 2: All pair coeffs are not set
ERROR on proc 5: All pair coeffs are not set
ERROR on proc 7: All pair coeffs are not set
ERROR on proc 6: All pair coeffs are not set
ERROR on proc 4: All pair coeffs are not set

Thanks for your time
Kirtana

2

Atom_style full should be fine for this system.

The error is coming from your pair_coeff commands.
So you need to post what they are, along with the
pair_style command.

Steve

3

Here is my input file

interaction styles

pair_style hybrid lj/cut 5.0 eam
bond_style harmonic
angle_style harmonic
#dihedral_style opls
pair_modify mix geometric tail yes

special_bonds lj/coul 0.0 0.0 0.5

force field parameters

pair_coeff 1 1 eam Au_u3.eam # Au
pair_coeff 1 4 lj/cut 1.4 0.039 5 # Au
pair_coeff 2 2 lj/cut 0.66 3.5 5 # CT
pair_coeff 3 3 lj/cut 0.03 2.5 5 # HC
pair_coeff 4 4 lj/cut 2.00 0.20 5 # S

I have used some specifications from the example file in peptides.

Thanks for your time
Kirtana

4

You also have to specify the 1-2, 1-3, 1-4 interactions.
That's why LAMMPS is giving an error.

Steve