[gmx-users] anomalous eigenvector in PCA (Principal Component Analysis)

Nima Soltani nima.slt at gmail.com
Mon Dec 28 00:48:56 CET 2015

I have performed principal component analysis by using g_covar module of
Gromacs 5.0  (Peptide's backbone atoms were selected both for least square
fit and covariance analysis)
then 2 extreme conformations along different eigenvectors derived by
"g_anaeig -extr "
The resulting structure look likes this :
​Is there any way to correct those artifices that can be observed in the
peptide backbone?
thanks in advance for any help or guidance  ​

Best Regards,
Nima Soltani
Graduate Student of Physical Chemistry
Department of Chemistry,
Sharif University of Technology.

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