[gmx-users] Finding H-Bond donor-acceptor pairs

osmair oliveira osmair07 at hotmail.com
Thu Jan 14 12:35:12 CET 2010

Hi Anirban,

Use g_hbond with -g option.

-) Osmair

Date: Thu, 14 Jan 2010 13:54:09 +0530
From: reach.anirban.ghosh at gmail.com
To: gmx-users at gromacs.org
Subject: [gmx-users] Finding H-Bond donor-acceptor pairs

I was just wondering if GROMACS has any tool to list out the hydrogen bond donor-acceptor pairs (in terms of residue names/numbers) throughout a MD simulation, say 10 ns. Can g_hbond be used to do this or is there any other command/method?
Any suggestion is welcome.
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