using grids for energy biased monte carlo

[wei123]

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

[David Dubbeldam]

"I managed to make and use the grid, but my adsorption is way too high for my system of LTA4A and water.", way too high compared to what?
Did you compare with and without using grids?

[wei123]

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.