tkilinc at gmail.com
Tue Nov 6 08:58:51 CET 2012
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 with
g_covar -s protein.pdb -f traj.xtc -v eigenvec.trr
and i create projections on PCA vectors using g_anaeig
i have to extract a trajectory for each peptide and concatenate those
trajectories and i need to make an index group for each peptide in each
system that i include but i couldnt figure out extract a trajectory for
each group for each system? Could you help me please ?
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