[gmx-users] Projecting conformational changes onto PCs

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Apr 1 21:45:14 CEST 2014


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
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>



-- 
Tsjerk A. Wassenaar, Ph.D.


More information about the gromacs.org_gmx-users mailing list