FW: [gmx-users] troubles with eigenvectors

[Ivano Eberini]

> Have you done covariance analysis on all atoms? Otherwise your f
> iltered
> trajectory will contain a subset of the atoms only, and your tpr does
>  not
> match your filtered.xtc.

Hi David,
you are right. I did covariance analysis just on the ligand and then I 
tried to filter all atoms (protein, water and ligand).
Right now, I tried to run covariance analysis on all atoms, but I got 
this message:

*** malloc_zone_calloc[749]: arguments too large: -679109872,8
Fatal error: calloc for matd (nelem=-679109872, elsize=8, file 
g_covar.c, line 210): No such file or directory

Is the matrix too big (system has 20044 elements) or is it another kind 
of problem?
Is there any solution?
Thanks for your help.

Best regards,
Ivano