GROMACS version: 2018
GROMACS modification: Yes/No no
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Dear GROMACS users
I need to investigate the effects of a duplication mutation in my protein structure and function. It is needed to calculate protein motion and free energy landscape analyses.
issued this command to calculate eigenvec.trr and eigenvalue.xvg
gmx covar -f nopbc.xtc -s .tpr
and now I want to compute PCA but I don’t know the exact
“gmx anaeig” command I should use.
I would be really grateful if someone can help me to understand and calculate it.
Thanks in advance