[gmx-users] Bound water calculation (Justin Lemukel)

Abhishek Gupta abhisheklovesastra at gmail.com
Mon Nov 7 11:01:46 CET 2016

I want to calculate the number of water molecules participating in inter
chain hydrogen bonds between multiple chains that are associating in
concentrated aqueous solution.
My system contains multiple polymer chains, water molecules and
I also want to calculate the bound water content for my above system.
How to do this using GROMACS ?  Please suggest.
I'm using GROMACS 4.0.7 for my study.


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