[gmx-users] g_anaeig error inconsistent shifts

tasneem kausar tasneemkausar12 at gmail.com
Thu Mar 12 06:06:45 CET 2015


for PCA i used the g_covar followed by g_anaeig.
i used the command line for g_covr as
g_covar -f full.xtc -s full.tpr -o eig.xvg
I have selected the protein for least square fit and main chain for
covarience analysis.
There is a warning message.
WARNING: number of atoms in tpx (312) and trajectory (1061) do not match

The above command generates the files average.pdb, eigenvec.trr and eig.xvg
Then, i am using the eigenvec.trr file and averagr.pdb file for g_anaeig
The commnan line for g_anaeig is given below.
g_anaeig -f eigenvec.trr -s full.tpr -od 2dproj.xvg
For least square fit i have selected the protein and same for the
eigenvectors
This gave the following message;
There were 40 inconsistent shifts. Check your topology
where is the problem occured?


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