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Messages - Junran Lu

Thanks for your reply. I will check and download the latest version of RASPA.
Hi, David Professor:
Thanks for your suggestions.
I will retrieve the related papers and have a try.
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!
Hi,David Professor, thanks for your reply.
However, to modify or generate the specific case, namely "FrameworkDefinitions" is not an easy thing, is there a program or code to generate the framework.def ?
Hi, everyone, when I try to simulation the N2 adsorption in flexible Metal-Organic Frameworks,in the simulation.input file, it is mandatory to use the "FrameworkDefinitions" ? Could I just use the "FlexibleFramework" option to tell the RASAP code the framework is flexible? if the "FrameworkDefinitions" is mandatory, and how could I edit or generate the file?
Input files and parameters / The usage of block_file
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?