AMBER Archive (2009)Subject: Re: [AMBER] Regarding principal component analysis using ptraj
From: Hannes Loeffler (hannes.loeffler_at_stfc.ac.uk)
Date: Fri Aug 28 2009  06:45:05 CDT
On Fri, 20090828 at 16:34 +0530, Arvind Marathe wrote:
> 
> 1 340.79792
> 0.00620 0.08939 0.02576 0.00649 0.09078 0.02791 0.00449
> 0.08104 0.03010 0.00057 0.08734 0.02879 0.00762 0.08015
> 0.03940 0.00491 0.06307 0.02141 0.00987 0.06287 0.01150
> 0.00681 0.05934 0.01625 0.00150 0.04198 0.01913 0.00451
> 0.03329 0.00936 0.00017 0.03949 0.02144 0.00115 0.03794
> 
>
> What do the numbers 1 and 340.79792 mean? After the line that gives "1
> 340.79792", there are 325*7 + 5 = 2280 (760*3) fractional values.
> Which of these are eigenvalues, and which are eigenvectors? Are they
> all eigenvalues?
All eigenvalues!? How many of them would you expect!?
As I said, the first number in the first line is simply the number of
the eigenmode/eigenvector. The second number is the eigenvalue itself.
The rest is then obviously the eigenvector.
> Is this output format specified somewhere?
Don't know but you should have all information now to understand the
format.
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