I have recently imported a force field called intraZIF (https://doi.org/10.1021/acs.jpcc.9b00733) into lammps. However, with the lammps settings provided in the supporting information, the simulation will report error.
The lammps settings in the SI are as follow:
##NONBONDED LAMMPS POTENTIAL PARAMETERS##
pair_style hybrid/overlay lj/cut 15.5 buck 15.5 coul/long 15.5 coul/debye 0.33 15.5
special_bonds lj 1.0e-10 1.0e-10 1.0e-10 coul 1.0e-10 1.0e-10 1.0e-10
kspace_style ewald/disp 1.0E-06
pair_modify tail yes
pair_modify pair coul/debye special coul 0.0 0.0 1.0
##END NONBONDED LAMMPS POTENTIAL PARAMETERS##
The error is as follow:
ERROR: Coulomb styles of pair hybrid sub-styles do not match.
Referring to doc of lammps, a long-range solver requires use of a matching pair style to perform consistent short-range pairwise calculations. Obviously, coul/debye is not a matching pair style.
So how to define a long-range solver only for the specific pair style (coul/long), but not for coul/debye?
Please forgive my poor expression in English.