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Contributions of eigenvectors
#34355 08/29/14 02:14 PM
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Hi,

Does anyone know how to quantify the contributions of eigenvectors from PCA or NMA? I want to figure out which modes account for the majority of the global motion but I don't know how to quantify their contributions. Thanks in advance.

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Last edited by shane yue; 08/29/14 02:14 PM.

Zhi (Shane) Yue
Department of Chemistry
University of Chicago
Re: Contributions of eigenvectors
shane yue #34411 09/19/14 06:33 PM
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In general, lower frequency modes contribute more to global motion than higher frequency ones. If you can define a basis set for the motion you are interested in, you can dot the modes into it to see which ones overlap the best with that motion. You might also be interested in looking at some of the references on http://enm.lobos.nih.gov -- as they deal with this very issue.


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