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
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