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

Suman Chakrabarty suman at sscu.iisc.ernet.in
Tue Nov 25 16:09:37 CET 2008

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.


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