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With this MC code we generate ZIF structures with mixed ligands.

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CAN_bim_imi_mod

In the snapshot, you can see the CAN topology with Benzimidazole (BIm) and Imidazole (Im) as linkers.

With this MC code we generate ZIF structures with mixed ligands. The necessary inputs are the collective of structures generated with TOBUNPOROUS (this feature will be changed soon, and only one initial structure will be needed). The program also generates the input structure for energy optimisations.

About

With this MC code we generate ZIF structures with mixed ligands.

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1 watching

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