[gmx-users] Re: Diagonalizing matrix (g_covar)

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Feb 19 20:19:00 CET 2013

Hi Seok Yun,

Duh. I meant why are you trying to determine the eigenvectors and
eigenvalues of a 50k by 50k covariance matrix. How did you end up with
such a matrix, and why do you think that that matrix will help you
solve your problem? What is your problem? What is the question you're
trying to answer? And does it need to be so complex? Maybe the
solution is not including the solvent, or not including the hydrogens,
or only including backbone, or only using C-alpha.



On Tue, Feb 19, 2013 at 8:10 PM, SeokYun123 <kimseokyun3 at gmail.com> wrote:
> I'm trying to obtain eigenvalues as well as eigenvectors from the matrix by
> diagonalizing it.
> I don't know, is there a way to simplify the problem?
> How about scalapack or mkl?
> I heard that those two pose same problems as well.
> Thank you.
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Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Biocomputing Group
Department of Biological Sciences
2500 University Drive NW
Calgary, AB T2N 1N4

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