Re: [AMBER] PCA Contributions

From: Pavan G <pavanamber.gmail.com>
Date: Thu, 25 Jul 2013 18:49:46 -0400

Hi Daniel,

Should I then consider the inverse of each value?
 5562 5562
    1 1/0.80680
    2 1/1.09819
    3 1/1.67464
    4 1/2.01560
    5 1/2.39907

Then the contribution of eigenvector
1 is 1/0.806 / [1/0.806 + 1/1.09 + ...+ 1/2.399]
4 is 1/2.015 / [1/0.806 + 1/1.09 + ...+ 1/2.399]

This would make sense. Is this accurate?

P


On Thu, Jul 25, 2013 at 6:09 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:

> Hi,
>
> On Thu, Jul 25, 2013 at 2:20 PM, Pavan G <pavanamber.gmail.com> wrote:
> > But this would mean that contribution of 2nd eigenvector is more than 1st
> > eigenvector which seems incorrect since
> > 1>2>3>4>5.
>
> When you analyze mass-weighted covariance matrices (quasi-harmonic
> analysis) the eigenvalues are converted into units of cm^-1, so the
> smallest # in your case does correspond to the largest eigenvalue.
>
> -Dan
>
> --
> -------------------------
> Daniel R. Roe, PhD
> Department of Medicinal Chemistry
> University of Utah
> 30 South 2000 East, Room 201
> Salt Lake City, UT 84112-5820
> http://home.chpc.utah.edu/~cheatham/
> (801) 587-9652
> (801) 585-9119 (Fax)
>
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Received on Thu Jul 25 2013 - 16:00:02 PDT
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