[gmx-users] Re: eigenvectors in readable format

[Ramachandran G]

Hi Tsjerk,
     Thank you very much for your help.

Cheers!
Rama

On Fri, Oct 15, 2010 at 11:00 PM, Tsjerk Wassenaar <tsjerkw at gmail.com>wrote:

> Hi Rama,
>
> You can convert the .trr file to readable .gro/.g96 with trjconv.
> Frames with positive times will correspond to eigenvectors; the time
> indicates the eigenvector index. Make sure not to use any options like
> pbc/fitting :p
>
> Cheers,
>
> Tsjerk
>
> On Sat, Oct 16, 2010 at 7:00 AM, Ramachandran G <gtrama at gmail.com> wrote:
> > Hi,
> > Can anyone help to get the eigen vector in ascii format. I have with me
> the
> > trajectory file 'eigenvec.trr'.
> >
> > On using g_covar_d, i got the the ascii format file 'covar.dat'  and it
> has
> > covariance matrix of 3(NxN) number. But i am not interested in that.
> >
> > I am interested in getting the ascii(readable) format of eigenvector and
> > hessian.mtx .
> > Your help is highly appreciated. Thank you.
> >
> > with regards,
> > Rama
> >
> > On Fri, Oct 15, 2010 at 2:29 PM, Ramachandran G <gtrama at gmail.com>
> wrote:
> >>
> >> Hi gmx users:
> >>     I did normal mode analysis and got the hessian.mtx . Using the
> command
> >> g_nmeig_d on the hessian.mtx
> >> i got the eigenfreq.xvg, eigenval.xvg, eigenvec.trr.
> >>
> >> I need the complete eigenvector in the readable format. How i can get
> it?
> >> Thank you.
> >>
> >> with regards,
> >> Rama
> >>
> >> --
> >> Postdoctoral Research Scholar,
> >> Department of Chemistry,
> >> University of Nevada, Reno.
> >
> >
> >
> >
> >
> > --
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>
>
>
> --
> Tsjerk A. Wassenaar, Ph.D.
>
> post-doctoral researcher
> Molecular Dynamics Group
> * Groningen Institute for Biomolecular Research and Biotechnology
> * Zernike Institute for Advanced Materials
> University of Groningen
> The Netherlands
> --
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-- 
Postdoctoral Research Scholar,
Department of Chemistry,
University of Nevada, Reno.
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