[gmx-users] PCA

Tuba Kilinc tkilinc at gmail.com
Thu Oct 18 09:07:10 CEST 2012

hi all,

i would like to apply PCA (principal component analysis) for my peptides
that i simulated. i do know PCA for one trajectory but what if i have more
than one peptide ? how can i apply pca for example 10 peptides in a box ?

typically, i start with a PCA on the simulation
 g_covar -s protein.pdb -f traj.xtc -v eigenvec.trr

and i create projections on PCA vectors using g_anaeig.


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