[gmx-users] fit versus nofit

[Oliver Carrillo]

Dear users,

I wonder what is the difference between these two procedures:

> trjconv -s TYR.MD.tpr -f trajout.centered.xtc -FIT rot+trans -n
index_presolo2.ndx -o trajout.cent.fit.xtc
> g_covar -f trajout.cent.fit.xtc -s TYR.MD.tpr -n index_presolo2.ndx -o
eigenvaltyr.xvg -v eigenvec2.trr -NOFIT

and this one,

> g_covar -f trajout.centered.xtc -s TYR.MD.tpr -n index_presolo2.ndx -o
eigenvaltyr.xvg -v eigenvec2.trr -FIT

always fitting with respect to the same group of atoms.

I get different eigenvectors for each procedure but I think they should be
the same

Thanks!
Oliver