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daico007 / surface_coatings

mBuild recipe to create different surface coating structure.
MIT License
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<< coating/functionalizing nanotube >> #6

Closed icamps closed 1 year ago

icamps commented 3 years ago

Hi,

I would like to know if could be possible to use _surfacecoating to randomly functionalize nanotubes with organic groups like -OH and/or -COOH, for example.

If no, do you now any tool to accomplish this task?

Regards,

Camps

daico007 commented 3 years ago

Hi Camps, the surface_coatings library could not do that at this point, mainly because it doesn't have a nanotube structure. An older student in our group (who has already graduated) actually created a nanotube recipe before, but that package is a little bit out of date (https://github.com/whitehm). I can try working on updating and migrating his nanotube builder over here and create a new functionalized nanotube recipe.

icamps commented 3 years ago

That sound great! Thanks a lot.