hi guys can anyone recommend the studies to perform while choosing the pair style for our specific system, e.g. if you system is a graphene sheet or just carbon bulk, what could be the best choice of pair style, and how we can decide that. best regards 1 post - 1 participant Read full topic

Hi everybody, I computed pxx component of pressure tensor simply with calling pxx as variable pxx equal pxx and therefore printed at thermo_style command. However, I don’t get similar results for pxx component of pressure tensor with the following command: compute press waterbox stress/atom NULL compute ptensor waterbox reduce sum c_press[1] I also attached my input and data …