Hello all,
I am trying to use a hybrid/overlay pair style to describe a system containing a carbon nanotube, a carbon wall and water molecules with SPC/E model as well as some salt ions.
I would like to use CH.airbo for carbon wall and the rest of the system with lj/cut/coul/long.
I mentioned the pair coefficients for all atomic types (including the carbon wall) in the data file by Pair Coeffs section.
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Pair Coeffs
1 lj/cut/coul/long 1 0.003725 3.3997
2 lj/cut/coul/long 2 0.00199475 2.985
3 lj/cut/coul/long 3 0.00130526 2.42
4 lj/cut/coul/long 4 0.0067366 3.166
5 lj/cut/coul/long 5 0.0000 0.0000
6 lj/cut/coul/long 6 0.00730252 2.2589
7 lj/cut/coul/long 7 0.00050736 5.1645
8 lj/cut/coul/long 8 0.003725 3.3997
Bond Coeffs
1 1000.00 1.000
Angle Coeffs
1 100.0 109.47
Masses
1 12.010700 # Ctube
2 12.010700 # CH
3 1.007940 # HC
4 15.999400 # O
5 1.007940 # H
6 22.99 # Na
7 35.453 # Cl
8 12.010700 # CWall
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And I mix the pair coefficients with pair modify in the input file.
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pair_style hybrid/overlay lj/cut/coul/long 9.8 lj/cut/coul/long 9.8 lj/cut/coul/long 9.8 lj/cut/coul/long 9.8 lj/cut/coul/long 9.8 lj/cut/coul/long 9.8 lj/cut/coul/long 9.8 lj/cut/coul/long 9.8 airebo 3.0 0 0
bond_style harmonic
angle_style harmonic
dihedral_style none
improper_style none
read_data data
pair_modify mix arithmetic
pair_coeff * * airebo CH.airebo NULL NULL NULL NULL NULL NULL NULL C
kspace_style pppm 1.0e-4
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Then I got an error and a warring massage like:
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (…/pair.cpp:218)
ERROR on proc 0: All pair coeffs are not set (…/pair_hybrid.cpp:573)
This simulation runs well when I use lj/cut/coul/long pair style for all atomic types.
Thanks for any help.
Best,
Yang