[gmx-users] g_covar & g_anaeig problems

Jared James Thompson thompsjj at purdue.edu
Thu Mar 25 22:31:56 CET 2010


I'm trying to use g_covar to generate a covariance matrix, followed by g_anaeig
to analyze the data. The trajectory is a list of clusters generated by g_cluster
in .trr format. gmxcheck seems to think that the input trajectory is fine but
the cluster trajectory gives this error when gmxcheck is used:

Timesteps at t=9974 don't match (2, 4)

Timesteps at t=9978 don't match (4, 2)

for every t += 4.
g_covar crashes when I use my trajectory, giving the message: 

WARNING: number of atoms in tpx (730) and trajectory (730) do not match
and then usually gives a segmentation fault message or a memory error.



Jared James Thompson
Department of Medicinal Chemistry and Molecular Pharmacology
Laboratory for Computational Drug Design and Biology
Heine Pharmacy Building
575 Stadium Mall Drive
West Lafayette, IN  47907-2091

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