[gmx-users] Re:Reorienting trajectories before PCA

Wei Fu fuwei at adrik.bchs.uh.edu
Fri Feb 6 07:20:01 CET 2004

Thanks a lot, Peng, I use fftw2.1.5 and scampi, it works for single
version, and
does not work for for paralell. anyway, i will try according to your

For PCA analysis, first use trjcat -cat file1.trr -file2.trr -o file.xtc
-n ca.ndx
then use g_cover to analyze the Ca atom or backbone atoms. 

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