Interfacial interaction energy (IE)

LAMMPS LAMMPS General Discussion
1

Hello lammps user, i have some confusion related to interfacial interaction energy.
(1) for calculating interaction energy i used group/group command, but as the manual mention that tail correction is not included in the group/group energy so i needed to added the energy of tail correction to the calculated energy
(2) According to the literature IE can be calculated by this formula
(I.E = IE_combine_system - (IE_system1 - IE_system2) )
but when i compare the two IE energies the group/group energy is less than the second method
i am using LAMMPS (28 Mar 2023) and pcff force field and my system consist of polymers and h-BN sheets

thank you so much
Regards,
Abid Ullah

2

Can you share the input deck for this simulation? Without knowing how you partitioned the system, it’s hard to make any meaningful comment.

3

thank you so much sir for your help, sir the attached is my input, data and log file.
and sir if you clear me about the tail correction energy, we needed to added this energy with the energy calculated by group/group energy.
polymer-hbn.zip (405.9 KB)
thank you