[gmx-users] global rmsf fraction to each eigenvector

Tsjerk Wassenaar tsjerkw at gmail.com
Fri Jul 10 21:07:53 CEST 2009

Hi Fabricio,

With total RMSF, do you mean over all atoms or total per atom? The
former is simply the eigenvalue divided by the sum of all eigenvalues.
For the latter, check g_anaeig.



On Fri, Jul 10, 2009 at 7:01 PM, Ragnarok sdf<fabracht1 at gmail.com> wrote:
> Once I have the eigenvalue.xvg, how do I calculate the fraction of
> total RMSF that each eigenvector contributes, i.e., how do I find out
> that, for example, my first eigenvector is responsible for 73% of my
> total rmsf and so on.
> Thank you in advance
> Fabrício Bracht
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
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