1

**Simulation algorithms and theory / Reduction of calculation effort by usage of block-pockets**

« **on:**April 12, 2022, 08:28:20 AM »

Dear raspa community,

currently, I am working on simulations within cylindrical pores. Due to the fact that I have a cylinder inside a cartesian cell, the corners, filled with framework atoms, contribute quite a lot

to the overall volume of the unit cell.

I assume that this non-void volume highly increases the necessary calculation time because an adsorptiv molecule could be placed there which results in the calculation of the LJ-potential for all atoms within the surrounding area. Obviously, this move will be rejected due to the high potential energy.

Here comes the idea: would it be possible to reduce the calculation effort by using a block-pocket file (exemplary marked as red circles). The necessary key information actually is if the block-pocket criteria is checked before the LJ-potential is calculated for a given MC-move.

Many thanks for your help!

currently, I am working on simulations within cylindrical pores. Due to the fact that I have a cylinder inside a cartesian cell, the corners, filled with framework atoms, contribute quite a lot

to the overall volume of the unit cell.

I assume that this non-void volume highly increases the necessary calculation time because an adsorptiv molecule could be placed there which results in the calculation of the LJ-potential for all atoms within the surrounding area. Obviously, this move will be rejected due to the high potential energy.

Here comes the idea: would it be possible to reduce the calculation effort by using a block-pocket file (exemplary marked as red circles). The necessary key information actually is if the block-pocket criteria is checked before the LJ-potential is calculated for a given MC-move.

Many thanks for your help!