Author Topic: using grids for energy biased monte carlo  (Read 9 times)


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using grids for energy biased monte carlo
« on: March 10, 2023, 11:31:49 AM »
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?