simulation of reaction

[Mohammad Ahmadi]

Dear Dr. Dubbeldam
I want to simulate a reaction in bulk phase and pore phase with Raspa software
To perform the reaction in the form of bulk phase, I have used the reaction simulation code available in the tutorial in the Raspa examples folder.
How can I change this code to simulate the reaction as a pore phase?

[David Dubbeldam]

Instead of a Box use a Framework.

[Mohammad Ahmadi]

Thank you for your answer;
But when I use this method, the software does not create output folders

[LeoAdams]

Dear Dr. Dubbeldam
I want to simulate a reaction in bulk phase and pore phase with Raspa software
To perform the reaction in the form of bulk phase, I have used the reaction simulation code available in the tutorial in the Raspa examples folder.
How can I change this code to simulate the reaction as a pore phase?

To simulate a reaction in a pore phase using Raspa, you need to modify the input file to specify the pore geometry, adsorbate and host material properties, and reaction conditions. Specifically, you need to define the pore geometry in the "framework" section, specify the adsorbate molecule and initial positions in the "molecule" section, set the "framework" and "frameworktype" keywords in the "simulation" section, and specify the pore volume in the "reaction" section. Once you have defined the input file, you can run the simulation using the Raspa executable.

[Mohammad Ahmadi]

We want to simulate a reaction on LTA-Sodium zeolite with Raspa code since in RxMC ensemble it is not possible to simulate on zeolite with extra cation. How can sodium be added to the system?
-Can sodium be added to the framework as feed?
-How are the TranslationProbability, RotationProbability, and ReinsertionProbability values determined?
-The number of atoms that are input to the framework can be an arbitrary value?