I have done PCA analysis of DNA ligand complex But it gives error diagonalizing segmentation fault core dumped.
with this command-
gmx covar -s ref.pdb -f md1_backbone.xtc
Qamar Ul Islam
What I usually use as the measure of reconstruction error (in the context of PCA, but also other methods) is the coefficient of determination R2 and the Root Mean Squared Error (or normalised RMSE). ... The R2 of the ith variable can be computed as: R2i=1−∑nj=1(Xj,i−fj,i)2∑nj=1X2j,i.
Dear Pallavi Agrawal
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Qamar Ul Islam
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