[gmx-users] PCA projections using g_anaeig

[Tsjerk Wassenaar]

Hi James,

If you have the 1D projections as 1.xvg and 3.xvg:

paste 1.xvg 3.xvg | awk '/^[^;&@#]/{print $2, $4}' > 2d.dat

Cheers,

Tsjerk
On Jan 28, 2015 3:25 PM, "James Starlight" <jmsstarlight at gmail.com> wrote:

> Dear Gromacs users!
>
> I'd like to ask about possibility to make projection of the MD trajectory
> onto the subset of selected PC calculated by g-covar
>
>
> e.g using
>
> g_anaeig –v eigenvec.trr –s md.tpr –f md.xtc –first 1 –last 3  -2d
>
>
> produce projection of the md.xtc onto the 1 and 2 components although 1-3
> modes has been calculated. How it would be possible to make the same graph
> using 1 and 3rd components instead?
>
>
> Thanks for help,
>
> James
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