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Hello In addition to LJ, I used the following forcefield in the simulation. In tersoff pair style I defined C-C interaction and in meam C-Ti and Ti-Ti interaction, so is it necessary to exclude C-C interaction in meam pair style using neigh_modify exclude as below? pair_coeff * * tersoff SiC.tersoff C NULL NULL NULL NULL NULL # C-C pair_coeff * * meam FeTiClibrary.meam Fe Ti C FeTiC.meam C NULL NULL NULL NULL Ti # Ti-Ti & Ti-C neigh_modify exclude type 1 1 Likewise for the interaction of other atom types in my simulation: pair_coeff * * meam library.meam Ti N TiN.meam NULL NULL N NULL NULL Ti # Ti-N neigh_modify exclude type 6 6 neigh_modify exclude type 3 3 pair_coeff * * meam libraryo.meam Ti O library.meam_alloy NULL NULL NULL NULL O Ti #Ti-O neigh_modify exclude type 6 6 neigh_modify exclude type 5 5 pair_coeff 3 3 lj/cut 0.00314 3.32 # N-N . . . and so on |
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