[gmx-users] Diffusion Coefficient for hydration waters

[Pandya, Akash]

Hi all,

The diffusion coefficient can be calculated for the all the waters in the system, but how do calculate it for just the water molecules which are within 0.5 nm of the protein? Does anyone have any experience with this?

I've tried to use gmx select to write an index file for the waters but as this is a dynamic selection, I would have to calculate each frame individually.

Akash