iRASPA Potential Energy Surface

[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!

[dubbelda]

Under "Appearances" you have "Volumetric data": click "Show grid data" and set rendering method to "isosurface".

No, you cannot get the energy per molecule, only the total energy of the component. Note however, that all molecules are equivalent, so you could just divide by the amount of molecules.