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iRASPA Potential Energy Surface

Started by Cecilia, July 23, 2024, 11:46:59 AM

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Cecilia

Hello,

I was wondering how I can use iRASPA to generate a potential energy surface a MOF. I had tried downloaded iRASPA from the Microsoft store and the Apple store but neither seems to have the "Adsorption Surface" section under the "Appearance" tab that I saw in the photos.

Furthermore, I was wondering if it is possible to get the energies of each molecule per MC step from RASPA simulations with the grand canonical ensemble?

Many thanks in advance!