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Yes, the adsorption using the grid was much higher than without using the grid (about 10 times more already within a few thousand MC steps until I stopped the simulation, and the adsorption increases continuously as the simulation runs). I assume it is because the framework was charged, because the energy grid was created for the framework without the presence of cations.

Hello RASPA community,

I have attempted to use grids for energy-biased monte carlo as in the auxillary examples. I managed to make and use the grid, but my adsorption is way too high for my system of LTA4A and water. Since LTA4A is charged-balanced with mobile Na ions, the framework cif file has a net charge (due to exclusion of the Na ions). I am wondering if this net charge of the framework is causing the incorrect calculation of my adsorption, and whether I can make grid for not only my adsorbates, but also my cations in the framework.

How can I correcly implement MakeGrid on a framework with mobile cations, if that is even possible?

Thanks!

Regards,
Wei

Hello RASPA community,

I tried using the CFCMC method in RASPA according to the example which specified an initialization, equilibration and production phase. As far as I know, the equilibration phase is used to calculate the biasing factor for a flat distribution of lambda. Based on the simulation resutls that I have obtained (attachment), it seems like there is not much going on during the initialization phase (input file also attached).

Can someone tell me what happens in the initialization phase of CFCMC and if the initialization phase is even necessary, when the equilibration phase is defined?

Thank you!

Regards,
Wei