Hi!
I tried to use the tail-correction in RASPA. I found that the tail-correction portion of total energy is very high for low loading. I checked the RASPA source code. I found that when we turn on the tail-correction on RASPA, RASPA calculates the host-host tail-correction and adds it up to the host-guest and guest-guest tail correction portion.
Since, in adsorption problems, we are not interested in the host-host interactions, I was wondering why does RASPA calculate the tail-correction for the host-host interactions?
Thank you in advance for your guidance.
Best Regards,
Faramarz
It would be inconsistent if the host-host contribution would be ignore. The large value is because you have a lot of VDW pairs in the framework.
Note: if a particle moves from A to B, in the energy difference that value cancels out. So it has little influence on adsorption, only via the positions of the framework atoms.
Thank you very much for your answer, and sorry for my late response. I just saw your message.
For the adsorption process in a rigid framework, we are interested in potential energy of host-guest and guest-guest interactions; however, RASPA adds tail-correction potential of host-host interaction the total potential energy. I am using the total potential energy for an specif calculations so I have a concern about that host-host tail correction interaction.
Best Regards,
Faramarz