UNIT CELL and affect on adsorption output ---- important

Started by Nourissa, April 18, 2022, 01:16:32 PM

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How does the unit cell in simulation input file change the output of absolute adsorption. If my experimental data reports a MOF with a unit cell of 1by1by1 and for my raspa folder I had to put 4by2by to avoid error. Do I need to divide my final output by a different volume to match the unit cell in EXP or those values simplified per unit cell?????

David Dubbeldam

The smallest perpendicular width of the simulation box needs to be at least twice the cutoff (so as to satisfy the minimum image convention).
But you probably need larger cells to reduce finite size effects. A too large cell is computationally expensive.