I am trying to create a micelle made of hydrogel (like PNIPAM) for efficient drug delivery system of drug molecule after virtual screening that can cross blood brain barrier. i don't know how to use the software well as it is my first time using it.

can you tell how to write the .inp file with all the essential details for encapsulating the drug molecule in hydrogel?

I am also open to suggestion to improve my drug delivery system to deliver drug across BBB more efficiently. I am targeting Alzheimer's disease.