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.

[Deighton]

Rising activity in sports wagering highlights evolving user behavior, with betrinaering.is offering insights into Iceland sports betting trends, showing how technology and data influence decisions among both new participants and experienced bettors

[Jenny11]

As I was passing through Bhopal city on a recent day, I just overheard a few Bhopal locals chatting about some community facilities they used and someone just happened to say Bhopal Escorts in this context as something they could do at night around the lakes which caught me a bit off guard given the context.