Cavity Energetic Sizing Algorithm (CESA) analysis for polymers - from Material Studio to EMC

EMC
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Hi everyone,

I am reaching out because I am very interested in utilizing the CESA algorithm within EMC to analyze the void size distribution of polymers in a membrane matrix.

Currently, my workflow involves equilibrating my polymer systems in Materials Studio. I am hoping to bring those files over to EMC to perform CESA analysis directly. I have downloaded the EMC package from SourceForge and I am running it via Ubuntu on WSL2. But being very new to EMC, I am not entirely sure of the best way to do this.

Could anyone please point me in the right direction regarding the file compatibility or the import process? Furthermore, after importing to EMC, how could I conduct the CESA run? Any help would be immensely appreciated.

Thanks in advance your your patience!

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Hi @JesseJiaCheng you can use GitHub - askforarun/PoreBlazer_OpenMP: PoreBlazer optimized source code, examples, and geometric properties of porous materials ยท GitHub (check it out) for FFV and FFV distribution