[gmx-users] g_covar & g_anaeig problems

[Jared James Thompson]

Greetings,

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.

Help?

best,
Jared






-- 
Jared James Thompson
Department of Medicinal Chemistry and Molecular Pharmacology
Laboratory for Computational Drug Design and Biology
RHPH 504C
Heine Pharmacy Building
575 Stadium Mall Drive
West Lafayette, IN  47907-2091