Atom_style issue?


For one of my systems, I have performed MD using numerical (tabulated pair potential) with atom_style “atomic”. Now I am adding harmonic bond interaction, so I used “bond” atom_style (I changed the data file accordingly). for testing purpose, I chose the zero bond force constant for each bond to see if the total energy and pressure is the same as what we have in the earlier case, but I got a different result. So I am not sure, where is the problem. Please advise me.


You are missing that nonbonded interactions are by default excluded for 1-2, 1-3, 1-4 pairs. See the special_bonds command.