[gmx-users] Projecting conformational changes onto PCs

[Tsjerk Wassenaar]

g_anaeig

Cheers,

Tsjerk


On Tue, Apr 1, 2014 at 9:36 PM, Mendez Giraldez, Raul <rmendez at email.unc.edu
> wrote:

> Dear all,
>
> Is there any gromacs tool to project a given conformational change (i.e.
> the structural difference after superposing a given protein in conformation
> 1 onto conformation 2), on a set of already computed Principal components
> computed by g_covar? Or should I implement myself ? I would like to know
> which are the PCs that contribute the most to the the observed
> conformational change.
>
> Thanks so much in advance,
>
> Raul
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-- 
Tsjerk A. Wassenaar, Ph.D.