Thank you sir. i will look through the output files.
mary varughese
On Sat, Aug 17, 2013 at 4:03 AM, Jason Swails <jason.swails.gmail.com>wrote:
>
>
> On Aug 15, 2013, at 9:09 PM, Mary Varughese <maryvj1985.gmail.com> wrote:
>
> > Sir,
> >
> > I read the error description. but what can i do to overcome this issue.?
>
> The error description says that this error message is printed when the
> variance (which is more or less the square of the standard deviation) is
> zero (although the skew and kurtosis can still be zero when the variance is
> nonzero if the data is perfectly normally distributed).
>
> Typically what this means is that all of the energies (for at least one
> term) is the same in each frame. There are many possible explanations for
> what can cause this. The 'correct' explanation for your case is going to
> depend on your data. You should look through the output files and analyze
> all of the energies to look for the culprit.
>
> You can use MMPBSA.py to print out all of the energy contributions for
> each snapshot using the -eo flag. Note that this is just a warning that
> alerts you to unusual data. It is not necessarily an indication that
> something is definitely wrong.
>
> Good luck,
> Jason
>
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Received on Fri Aug 16 2013 - 21:00:03 PDT
