On Mon, Apr 28, 2014, James Starlight wrote:
>
> In any "entropy outputs" I've not detected any errors besides warnings in
> the > _MMPBSA_cpptraj_entropy.out
>
> ACTION OUTPUT:
> Warning: In covariance matrix 'comp.matrix', # of frames 100 is less than
> Warning: # of columns 14160. If diagonalized, the max # of non-zero
You won't get any useful entropy information out of a quasiharmonic
calculation with only 100 frames. As the warning indicates, you should have
more frames than degrees of freedom. (Lots more, in fact. You have a system
that is quite big for this sort of calculation.)
> warning: setting vibrational entropy to zero for mode 9413 with vtemp =
> -14945443.762680
This arises from the problem discussed above. (Dan: on the to-do list should
be to trap this sort of problem, and offer a better error message.)
...dac
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Received on Mon Apr 28 2014 - 05:00:02 PDT
