[gmx-users] Extracting the water molecules in hydration layer

[Suman Chakrabarty]

Dear all,

is there an easy way to extract only the water molecules in the
hydration layer/shell around the protein/polymer chain? I need them
both for visualization of the trajectory and some analysis.

I can do this by writing my own program alright, but I wanted to know
if there is any in-built prescription within gromacs. I am not being
able to find it.


Thanks,
Suman.