FW: [gmx-users] troubles with eigenvectors
Ivano.Eberini at unimi.it
Mon Jan 14 12:13:41 CET 2002
> Have you done covariance analysis on all atoms? Otherwise your f
> trajectory will contain a subset of the atoms only, and your tpr does
> match your filtered.xtc.
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
*** malloc_zone_calloc: 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
Is there any solution?
Thanks for your help.
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