[gmx-users] Regarding calculating the water orientation profile

Dilip H N cy16f01.dilip at nitk.edu.in
Thu Nov 23 07:25:52 CET 2017

Hello Sir,
I have run a simulation of amino-acid (glycine) with water molecules for 10
ns. Now i need to find out/analyze that whether the water molecules are
getting/more oriented towards N-terminal of glycine or towards the
C-terminal of glycine. (i hope this is what water orientation profile means
ie., the preferential orientation of water towards particular
So, which is the exact module/command to find this..?? wether gmx sorient
or gmx gangle or gmx angle ..??

How to resolve this issue...

Thank you

With Best Regards,

Ph.D Student

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