[gmx-users] Hydrogen Bond Acceptor-Donor List

Mark Abraham mark.abraham at anu.edu.au
Thu Mar 25 07:16:19 CET 2010

----- Original Message -----
From: Anirban Ghosh <reach.anirban.ghosh at gmail.com>
Date: Thursday, March 25, 2010 15:10
Subject: [gmx-users] Hydrogen Bond Acceptor-Donor List
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

> Hi ALL,
> Is there any way in GROMACS to get the residue list (acceptor-donor list) for an entire simulation? Using g_hbond we get the number of h-bonds at every frames. But I want to get the list of residue pairs forming those hbonds at every frame. Any suggestion is welcome.

Try the same thing I just did - read g_hbond -h carefully. It can print the existence matrix.


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