[gmx-users] Eigenvalues relative cumulative positional fluctuation

[Anthony Cruz]

Thank you for your responce.
Anthony
On Wednesday 17 August 2005 7:41 am, Berk Hess wrote:
> >From: Anthony Cruz <acb15885 at uprm.edu>
> >Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> >To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> >Subject: Re: [gmx-users] Eigenvalues relative cumulative positional
> >fluctuation
> >Date: Wed, 17 Aug 2005 09:34:14 -0600
> >
> >Thank you for your responce. The rmsf option of g_anaeig gives the plot
> > the RMS fluctuation per atom of eigenvectors the plot that I try to do is
> > the relative cumulative positional fluctuation (with respect to
> >the total positional fluctuation) vs the eigenvector index, because as I
> >see
> >from the papers I have this plot is used to identify the eigenvector that
> >contribute more with the overall positional fluctuation. How I can do
> > this?
> >
> >See the insert in the attachment.
>
> That looks like a graph from a paper of mine.
>
> I don't remember how I have done it.
> But this will work:
>
> awk '{if (substr($1,1,1) != "#" && substr($1,1,1) != "@") { s+=$2;
> printf("%d %f\n",$1,s/12.3); } }' eigenval.xvg
>
> where you should replace 12.3 by the trace given in covar.log.
>
> Berk.
>
>
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