On Tue, May 22, 2012, steinbrt.rci.rutgers.edu wrote:
> I am trying to compute PCA-eigenvectors from an MD trajectory and would
> like to visualize them.
>
> So I do something like:
>
> {read and rmsfit trajectory}
> matrix covar name m1 .CA
> analyze matrix m1 vecs vecs.out
> analyze modes displ file vecs.out out displ.out
>
> Now, if I'm not mistaken, displ.out will contain the coordinate changes
> that I would like to visualize, but how do I load them into e.g. VMD? I
> know the IED program from UCSD could show amber vectors, but it's fickly
> to install and I wondered if there is a more recent option to do that.
Re-directing to Amber-developers: it would be great if difficulties with IED
could be resolved, most likely by someone who wants the solution. There are
some improvements beyond installation needed, mainly in having a nice
interface to control the visual amplification of the modes. I'll see if an
undergrad with python experience can look at this, but anyone else is free to
jump in.
...dac
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Received on Tue May 22 2012 - 04:00:03 PDT
