Author Topic: The usage of block_file  (Read 465 times)

Junran Lu

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The usage of block_file
« on: March 19, 2018, 06:57:03 AM »
Hi, everyone, I have been using the RASPA code to study the N2 adsorption in Zeolites, it is known that some of cages in zeolites need to be blocked, however, if there not exist a corresponding *.block file, can I use the  *.block file as a attachment to the simulation.input to calculate the N2 adsorption? and if ok, what should I do?
« Last Edit: March 19, 2018, 07:30:50 AM by Junran Lu »

David Dubbeldam

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Re: The usage of block_file
« Reply #1 on: March 19, 2018, 02:08:45 PM »
For each specific case (i.e. framework), you need to define your own blocking pockets.

See for example: structures/zeolites/block/LTA_SI.block
You can put this file in your current directory, and then you can set:
BlockPockets                   yes
BlockPocketsFilename           LTA_SI
(see for example: examples/Non-Basic/MC_Adsorption_of_CO2_in_LTA4A_Sodium).

The blocking file looks something like:
32
0.0        0.0         0.0        4.0
0.5        0.0         0.0        4.0
0.0        0.5         0.0        4.0
0.5        0.5         0.0        4.0
.......

So first the number of pockets in the unit cell, then for each pocket the fractional position and the radius in Angstrom.
Everything within that radius from the given point will be blocked.

Also check the output-file to confirm your pockets have been properly read.

Junran Lu

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Re: The usage of block_file
« Reply #2 on: March 21, 2018, 09:40:55 AM »
Hi, David Professor:
Thanks for your reply.
It is mandatory to put the block files in the dictionary: structures/zeolites/block/?

For example, the OFF zeolite, the corresponding "OFF.block" file was generated by the zeo++ code, and I set the option in "simulation.input" file:
   BlockPockets                   yes
   BlockPocketsFilename       OFF

I put the "OFF.block" and "simulation.input" files in the same dictionary; then, I run the simulation.input file, however, in the output-file, I found the "OFF.block" file could not be read.
Is there any solutions to solve the above problem if I put the *.block and simulation.input in the same dictionary?

Looking forward to your reply!

David Dubbeldam

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Re: The usage of block_file
« Reply #3 on: March 21, 2018, 06:46:01 PM »
Yes, you can put the block file in the current directory (where the run-file and the simulation.input file is) and it is then properly read.
If your file is called: LTA12345.block
then use:
            BlockPockets                   yes
            BlockPocketsFilename           LTA12345

If it does not work, then make sure you use the latest version (2.0.29). The output-file should start with:

Compiler and run-time data
===========================================================================
RASPA 2.0.29

Junran Lu

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Re: The usage of block_file
« Reply #4 on: March 24, 2018, 04:16:52 AM »
Thanks for your reply. I will check and download the latest version of RASPA.