Dear AMBER users (or developpers...),
I have a problem with the treatment of the iRED method in ptraj (AMBER 8):
I have a system of n vectors (i.e. a nxn covariance matrix), and I
obtain only n-1 eigenvectors (and eigenvalues) instead of the hoped n.
The sum of the eigenvalues is not exactly equal to n, but around
n-lambda(n-1) (with lamda(n-1) the associated eigenvalue of the n-1th
eigenvector).
(I tried several n, the result is identical. If I precise that I want k
eigenvectors (k<n), I obtain the first k eigenvectors correctly. With
k>n, I obtain n-1 eigenvectors)
Consequently the following timecorrelation evaluation treats only n-1
modes instead of n modes.
So, in my opinion, it lacks the last eigenvector (which corresponds to
the smaller eigenvalue).
But, there is maybe another problem, which could be for instance a
misunderstanding from me of the iRED method...
Does anybody have got an idea about this situation ?
Thanks,
François Theillet
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Received on Sun Feb 04 2007 - 06:07:57 PST
