Author Topic: The Tail-Correction in RASPA  (Read 129 times)

fjoodaki

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The Tail-Correction in RASPA
« on: February 08, 2021, 09:33:58 PM »
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
« Last Edit: February 08, 2021, 09:50:12 PM by fjoodaki »

David Dubbeldam

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Re: The Tail-Correction in RASPA
« Reply #1 on: February 12, 2021, 11:00:58 AM »
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.

fjoodaki

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Re: The Tail-Correction in RASPA
« Reply #2 on: March 02, 2021, 12:55:11 AM »
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
« Last Edit: March 02, 2021, 01:57:45 AM by fjoodaki »