[gmx-users] covariance analysis?

Mark Abraham mark.abraham at anu.edu.au
Thu Jun 17 00:03:39 CEST 2010

----- Original Message -----
From: Carla Jamous <carlajamous at gmail.com>
Date: Thursday, June 17, 2010 0:36
Subject: [gmx-users] covariance analysis?
To: Discussion list for GROMACS users <gmx-users at gromacs.org>

> Hi everyone,
> please I have a kind of theoretical question. I want to figure out if there's an allosteric relation between my ligand an a secondary structure (a loop or a helix) in my protein: if there motions are correlated. Is it possible to do that with a covariance analysis?

g_covar permits the fit and analysis groups to be different, which sounds like it's exactly what you want. See its documentation.


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