Predicting adsorption behavior using GCMC Simulation

[Ishan0511]

Hi all,

I am trying to do GCMC Simulation for predicting adsorption behavior of CO2 in ZSM-5 (Si/Al=47).
For this purpose I used, Translation, Rotation, Reinsertion, and Swap moves, but in the output file it is showing that the initialization and production ensemble is NVE? Can anybody tell me why it does that?

Also, the charges provided in Garcia-Perez forcefield for Si, Al, H, and O give the framework a net charge of -0.6, So can I use +0.3 for the two hydrogens in my framework to make it electroneutral?

[patrickfuller]

I would recommend posting on https://github.com/iRASPA/RASPA2/issues