[gmx-users] my own routine

Isabella Daidone i.daidone at caspur.it
Mon Apr 19 12:03:01 CEST 2004

I have adapted GROMACS template.c to calculate the eigenvectors of a
positional covariance matrix in time, i.e. frame per frame.
The program seems to work, except for a couple of frames, that
correspond to the points where the trajectory has been restarted after
At these two frames the modulus of each eigenvector is completely
different from the
unity, while it should be one.
But when I check with the same program the single frames in format .gro,
I get the correct results.
Any suggestions? 

More information about the gromacs.org_gmx-users mailing list